Supplementary:
B3LYP/6-311G* calculated NBO atomic charges for benzene selenide (II) and Selenepin (I), 2,7-di-(Y)selenepin(I2,7YY) and 1,6-di-(Y) benzene selenide (II1,6YY) showing transition states for tautomerizations (TS)
II2X, X=H
Natural
Atom No Charge
------
Se1 0.05001
C2 -0.30987
C3 -0.17339
C4 -0.19793
C5 -0.30987
C6 -0.17339
C7 -0.19793
H8 0.20824
H9 0.21076
H10 0.23718
H11 0.23718
H12 0.21076
H13 0.20824
------
II2X, X=Br
Natural
Atom No Charge
------
Br1 0.09136
C2 -0.08523
C3 -0.34635
Se4 0.09233
C5 -0.30057
C6 -0.17820
C7 -0.18551
C8 -0.22859
H9 0.24976
H10 0.23966
H11 0.21439
H12 0.21280
H13 0.22416
------
II2X, X=CF3
Natural
Atom No Charge
------
F1 -0.35055
C2 1.06553
C3 -0.12712
C4 -0.14940
C5 -0.20592
C6 -0.14742
C7 -0.31522
C8 -0.31252
Se9 0.10828
F10 -0.36096
F11 -0.35402
H12 0.22755
H13 0.21433
H14 0.21493
H15 0.24123
H16 0.25128
------
II2X, X=CH3
Natural
Atom No Charge
------
Se1 0.03721
C2 -0.29297
C3 -0.18762
C4 -0.18426
C5 -0.21180
C6 0.00492
C7 -0.30796
C8 -0.59371
H9 0.23570
H10 0.23666
H11 0.21082
H12 0.20717
H13 0.20483
H14 0.21016
H15 0.21053
H16 0.22032
------
II2X, X=Cl
II2X, X=CN
Natural
Atom No Charge
------
N1 -0.29813
C2 0.27972
C3 -0.15754
C4 -0.11935
C5 -0.21099
C6 -0.14179
C7 -0.31639
Se8 0.11489
C9 -0.29657
H10 0.21692
H11 0.21598
H12 0.24278
H13 0.22216
H14 0.24830
------
II2X, X=F
Natural
Atom No Charge
------
F1 -0.34398
C2 0.44250
C3 -0.36526
Se4 0.07912
C5 -0.29711
C6 -0.19596
C7 -0.17848
C8 -0.28372
H9 0.21156
H10 0.21445
H11 0.23942
H12 0.25136
H13 0.22610
------
II2X, X=NH2
Natural
Atom No Charge
------
N1 -0.77371
C2 0.21850
C3 -0.30154
C4 -0.15074
C5 -0.24756
C6 -0.24429
Se7 -0.00984
C8 -0.34884
H9 0.37824
H10 0.38285
H11 0.23972
H12 0.23582
H13 0.21209
H14 0.20561
H15 0.20371
------
II2X, X=OCH3
Natural
Atom No Charge
------
C1 -0.20598
O2 -0.52762
C3 0.36625
C4 -0.34151
C5 -0.28004
C6 -0.22299
C7 -0.16598
C8 -0.32939
Se9 0.04783
H10 0.24798
H11 0.23660
H12 0.21188
H13 0.20596
H14 0.21362
H15 0.19446
H16 0.17270
H17 0.17624
------
I3X, X=H
Natural
Atom No Charge
------
Se1 0.32878
C2 -0.35431
C3 -0.23880
C4 -0.19255
C5 -0.35428
C6 -0.23880
C7 -0.19254
H8 0.20300
H9 0.21151
H10 0.20675
H11 0.20675
H12 0.21151
H13 0.20300
------
I3X, X=Br
Natural
Atom No Charge
------
Br1 0.04791
C2 -0.12282
C3 -0.38758
Se4 0.36131
C5 -0.35024
C6 -0.23933
C7 -0.16950
C8 -0.21883
H9 0.22491
H10 0.20997
H11 0.21613
H12 0.20860
H13 0.21947
------
I3X, X=CF3
Natural
Atom No Charge
------
F1 -0.35493
C2 1.07101
C3 -0.18015
C4 -0.19206
C5 -0.17413
C6 -0.23495
C7 -0.35160
C8 -0.31516
Se9 0.36308
F10 -0.35536
F11 -0.35956
H12 0.21998
H13 0.20874
H14 0.21714
H15 0.21150
H16 0.22646
------
I3X, X=CH3
Natural
Atom No Charge
------
Se1 0.33473
C2 -0.35381
C3 -0.24133
C4 -0.18760
C5 -0.18543
C6 -0.07027
C7 -0.36490
C8 -0.58075
H9 0.20254
H10 0.20637
H11 0.21084
H12 0.20209
H13 0.19973
H14 0.20871
H15 0.20819
H16 0.21089
------
I3X, X=Cl
Natural
Atom No Charge
------
Cl1 -0.01172
C2 -0.06344
C3 -0.38876
C4 -0.21508
C5 -0.16962
C6 -0.24074
C7 -0.34906
Se8 0.36135
H9 0.20818
H10 0.21601
H11 0.20974
H12 0.22431
H13 0.21883
------
I3X, X=CN
Natural
Atom No Charge
------
N1 -0.30912
C2 0.28397
C3 -0.20772
C4 -0.17034
C5 -0.17706
C6 -0.23413
C7 -0.34979
Se8 0.37577
C9 -0.29289
H10 0.21127
H11 0.21870
H12 0.21275
H13 0.21760
H14 0.22099
------
I3X, X=F
Natural
Atom No Charge
------
F1 -0.35965
C2 0.36919
C3 -0.44740
Se4 0.35865
C5 -0.34798
C6 -0.24225
C7 -0.16908
C8 -0.23712
H9 0.20699
H10 0.21558
H11 0.20941
H12 0.22522
H13 0.21845
------
I3X, X=NH2
Natural
Atom No Charge
------
N1 -0.79243
C2 0.12532
C3 -0.20804
C4 -0.17585
C5 -0.25088
C6 -0.34747
Se7 0.34354
C8 -0.45972
H9 0.37006
H10 0.37047
H11 0.20011
H12 0.20498
H13 0.21070
H14 0.20249
H15 0.20671
------
I3X, X=OCH3
Natural
Atom No Charge
------
C1 -0.19663
O2 -0.57108
C3 0.26380
C4 -0.41347
C5 -0.22968
C6 -0.17823
C7 -0.24520
C8 -0.34911
Se9 0.34554
H10 0.21878
H11 0.20668
H12 0.21216
H13 0.20372
H14 0.21050
H15 0.18743
H16 0.16818
H17 0.16661
------
TS, X=H
TS, X=Br
Natural
Atom No Charge
------
Br1 0.05582
C2 -0.13838
C3 -0.37586
Se4 0.35800
C5 -0.32973
C6 -0.25221
C7 -0.18517
C8 -0.23626
H9 0.23106
H10 0.21721
H11 0.22222
H12 0.21098
H13 0.22233
------
TS, X=CH3
Natural
Atom No Charge
------
Se1 0.33175
C2 -0.33670
C3 -0.26019
C4 -0.19696
C5 -0.20561
C6 -0.08555
C7 -0.34388
C8 -0.57861
H9 0.21085
H10 0.21360
H11 0.21684
H12 0.20399
H13 0.20124
H14 0.20644
H15 0.21107
H16 0.21171
------
TS, X=CF3
Natural
Atom No Charge
------
F1 -0.35919
C2 1.07329
C3 -0.20092
C4 -0.18075
C5 -0.19792
C6 -0.23129
C7 -0.34122
C8 -0.31985
Se9 0.36472
F10 -0.36013
F11 -0.35645
H12 0.22352
H13 0.21222
H14 0.22303
H15 0.21995
H16 0.23099
------
TS, X=Cl
Natural
Atom No Charge
------
Cl1 -0.00558
C2 -0.07728
C3 -0.37487
C4 -0.23476
C5 -0.18344
C6 -0.25628
C7 -0.32802
Se8 0.35819
H9 0.21049
H10 0.22245
H11 0.21703
H12 0.23021
H13 0.22188
------
TS, X=CN
Natural
Atom No Charge
------
N1 -0.31619
C2 0.28712
C3 -0.22612
C4 -0.15570
C5 -0.20142
C6 -0.22673
C7 -0.33985
Se8 0.37616
C9 -0.30585
H10 0.21476
H11 0.22418
H12 0.22108
H13 0.22049
H14 0.22807
------
TS, X=F
Natural
Atom No Charge
------
F1 -0.35772
C2 0.36371
C3 -0.41346
Se4 0.35393
C5 -0.32276
C6 -0.27033
C7 -0.17892
C8 -0.27556
H9 0.20912
H10 0.22314
H11 0.21648
H12 0.22989
H13 0.22249
------
TS, X=NH2
Natural
Atom No Charge
------
N1 -0.78966
C2 0.11468
C3 -0.25159
C4 -0.18402
C5 -0.28733
C6 -0.32068
Se7 0.33131
C8 -0.40328
H9 0.37214
H10 0.37118
H11 0.20861
H12 0.21188
H13 0.21729
H14 0.20349
H15 0.20598
------
TS, X=OCH3
Natural
Atom No Charge
------
C1 -0.20256
O2 -0.54870
C3 0.27612
C4 -0.39374
C5 -0.28954
C6 -0.17895
C7 -0.28205
C8 -0.32393
Se9 0.34316
H10 0.22449
H11 0.21297
H12 0.21881
H13 0.20339
H14 0.20944
H15 0.18966
H16 0.17488
H17 0.16655
------
Charge 2 position 4
II3X, X=Br
Natural
Atom No Charge
------
Br1 0.07896
C2 -0.09729
C3 -0.22002
C4 -0.15369
C5 -0.31860
Se6 0.07141
C7 -0.29884
C8 -0.21037
H9 0.24076
H10 0.24026
H11 0.21577
H12 0.22483
H13 0.22681
------
II3X, X=CF3
Natural
Atom No Charge
------
C1 1.06693
C2 -0.14190
C3 -0.18751
C4 -0.16249
C5 -0.31090
Se6 0.09673
C7 -0.31776
C8 -0.13101
F9 -0.35450
F10 -0.35786
F11 -0.35432
H12 0.24250
H13 0.24055
H14 0.21633
H15 0.22450
H16 0.23072
------
II3X, X=CH3
Natural
Atom No Charge
------
Se1 0.03640
C2 -0.31360
C3 -0.16463
C4 -0.19332
C5 -0.29452
C6 -0.18981
C7 -0.01855
H8 0.23580
H9 0.23712
H10 0.20993
H11 0.20531
H12 0.20672
C13 -0.59083
H14 0.21429
H15 0.21048
H16 0.20920
------
II3X, X=Cl
Natural
Atom No Charge
------
C1 -0.21809
C2 -0.15367
C3 -0.31920
C4 -0.29788
C5 -0.21123
C6 -0.02988
Se7 0.06918
Cl8 0.01278
H9 0.24030
H10 0.22687
H11 0.22500
H12 0.21563
H13 0.24019
------
II3X, X=CN
Natural
Atom No Charge
------
Se1 0.10611
C2 -0.31252
C3 -0.16305
C4 -0.17088
C5 -0.31901
C6 -0.10309
C7 -0.17163
C8 0.28237
N9 -0.30206
H10 0.24493
H11 0.24142
H12 0.21846
H13 0.22355
H14 0.22540
------
II3X, X=F
Natural
Atom No Charge
------
Se1 0.05601
C2 -0.32285
C3 -0.15235
C4 -0.24665
C5 -0.29326
C6 -0.26177
C7 0.42098
F8 -0.34856
H9 0.22842
H10 0.23864
H11 0.24029
H12 0.21490
H13 0.22618
------
II3X, X=NH2
Natural
Atom No Charge
------
N1 -0.77688
C2 0.19222
C3 -0.22303
C4 -0.13843
C5 -0.34437
C6 -0.23978
C7 -0.28819
Se8 -0.03106
H9 0.23909
H10 0.21089
H11 0.20455
H12 0.20584
H13 0.23431
H14 0.37842
H15 0.37642
------
II3X, X=OCH3
Natural
Atom No Charge
------
O1 -0.53815
C2 0.33832
C3 -0.25973
C4 -0.13986
C5 -0.33615
C6 -0.26201
C7 -0.25592
Se8 -0.00157
C9 -0.20559
H10 0.23687
H11 0.23966
H12 0.21054
H13 0.21373
H14 0.22308
H15 0.19562
H16 0.16956
H17 0.17161
------
I4X, X=Br
Natural
Atom No Charge
------
Br1 0.05238
C2 -0.08043
C3 -0.22602
C4 -0.22770
C5 -0.35256
Se6 0.34745
C7 -0.33861
C8 -0.26246
H9 0.21109
H10 0.21043
H11 0.21657
H12 0.22223
H13 0.22764
------
I4X, X=CF3
Natural
Atom No Charge
------
C1 1.06536
C2 -0.13336
C3 -0.14712
C4 -0.24505
C5 -0.33597
Se6 0.34647
C7 -0.33647
C8 -0.23772
F9 -0.35493
F10 -0.35345
F11 -0.36222
H12 0.21184
H13 0.21089
H14 0.21840
H15 0.22460
H16 0.22873
------
I4X, X=CH3
Natural
Atom No Charge
------
Se1 0.32800
C2 -0.36161
C3 -0.22844
C4 -0.20516
C5 -0.35151
C6 -0.23125
C7 -0.01801
H8 0.20569
H9 0.20659
H10 0.20944
H11 0.19830
H12 0.20871
C13 -0.58803
H14 0.20731
H15 0.20691
H16 0.21305
------
I4X, X=Cl
Natural
Atom No Charge
------
C1 -0.22491
C2 -0.23078
C3 -0.35250
C4 -0.01717
C5 -0.25941
C6 -0.33819
Se7 0.34547
Cl8 -0.00901
H9 0.21077
H10 0.22724
H11 0.22192
H12 0.21655
H13 0.21002
------
I4X, X=CN
Natural
Atom No Charge
------
Se1 0.35251
C2 -0.32768
C3 -0.25260
C4 -0.11471
C5 -0.34044
C6 -0.21593
C7 -0.16454
C8 0.27913
N9 -0.30677
H10 0.21431
H11 0.21141
H12 0.22088
H13 0.21830
H14 0.22613
------
I4X, X=F
Natural
Atom No Charge
------
Se1 0.34208
C2 -0.36461
C3 -0.22538
C4 -0.27558
C5 -0.33502
C6 -0.28437
C7 0.41804
F8 -0.36042
H9 0.22708
H10 0.20940
H11 0.21010
H12 0.21471
H13 0.22397
------
I4X, X=NH2
Natural
Atom No Charge
------
N1 -0.79301
C2 0.17797
C3 -0.28481
C4 -0.21564
C5 -0.38689
C6 -0.25449
C7 -0.34340
Se8 0.32663
H9 0.20636
H10 0.20714
H11 0.19486
H12 0.21534
H13 0.20555
H14 0.37304
H15 0.37136
------
I4X, X=OCH3
Natural
Atom No Charge
------
O1 -0.54276
C2 0.33859
C3 -0.32033
C4 -0.21584
C5 -0.38207
C6 -0.24996
C7 -0.34596
Se8 0.33229
C9 -0.20729
H10 0.20746
H11 0.20763
H12 0.20751
H13 0.20873
H14 0.22294
H15 0.19362
H16 0.17459
H17 0.17082
------
TS, X=Br
Natural
Atom No Charge
------
Br1 0.05232
C2 -0.09305
C3 -0.23495
C4 -0.22993
C5 -0.34915
Se6 0.35159
C7 -0.33173
C8 -0.28146
H9 0.21897
H10 0.21843
H11 0.22175
H12 0.22419
H13 0.23302
------
TS, X=CF3
Natural
Atom No Charge
------
C1 1.06863
C2 -0.14931
C3 -0.18407
C4 -0.24289
C5 -0.32962
Se6 0.35555
C7 -0.34193
C8 -0.22649
F9 -0.35537
F10 -0.35931
F11 -0.36179
H12 0.22060
H13 0.21851
H14 0.22364
H15 0.22730
H16 0.23655
------
TS, X=CH3
Natural
Atom No Charge
------
Se1 0.32399
C2 -0.34812
C3 -0.24045
C4 -0.20887
C5 -0.33805
C6 -0.25304
C7 -0.03075
H8 0.21405
H9 0.21454
H10 0.21451
H11 0.20168
H12 0.21303
C13 -0.58452
H14 0.21445
H15 0.20269
H16 0.20484
------
TS, X=CN
Natural
Atom No Charge
------
Se1 0.36462
C2 -0.32877
C3 -0.24555
C4 -0.15795
C5 -0.34162
C6 -0.20078
C7 -0.18168
C8 0.28707
N9 -0.31769
H10 0.22263
H11 0.21971
H12 0.22663
H13 0.22177
H14 0.23160
------
TS, X=Cl
Natural
Atom No Charge
------
C1 -0.23208
C2 -0.23193
C3 -0.34831
C4 -0.03071
C5 -0.27657
C6 -0.33345
Se7 0.34744
Cl8 -0.00869
H9 0.21870
H10 0.23240
H11 0.22393
H12 0.22131
H13 0.21795
------
TS, X=F
Natural
Atom No Charge
------
Se1 0.34287
C2 -0.35842
C3 -0.23007
C4 -0.27220
C5 -0.33410
C6 -0.31324
C7 0.41317
F8 -0.35978
H9 0.23265
H10 0.21664
H11 0.21743
H12 0.21951
H13 0.22553
------
TS, X=NH2
Natural
Atom No Charge
------
N1 -0.79836
C2 0.17221
C3 -0.25845
C4 -0.22572
C5 -0.36882
C6 -0.30508
C7 -0.32905
Se8 0.30914
H9 0.21462
H10 0.21198
H11 0.19972
H12 0.21928
H13 0.21411
H14 0.37495
H15 0.36946
------
TS, X=OCH3
Natural
Atom No Charge
------
O1 -0.54597
C2 0.32946
C3 -0.29566
C4 -0.22704
C5 -0.36511
C6 -0.29090
C7 -0.33021
Se8 0.31596
C9 -0.20555
H10 0.21539
H11 0.21571
H12 0.21267
H13 0.21179
H14 0.22819
H15 0.19265
H16 0.16733
H17 0.17130
------
Steric selenepin
II1,6YY , Y=Et
Natural
Atom No Charge
------
H1 0.20282
C2 -0.19043
C3 -0.17794
C4 -0.11832
C5 -0.19369
H6 0.20292
C7 -0.17257
C8 -0.11726
Se9 0.06542
H10 0.20346
H11 0.20291
C12 -0.38773
H13 0.20358
H14 0.20881
C15 -0.38753
H16 0.20429
H17 0.20780
C18 -0.55700
H19 0.19891
H20 0.19219
H21 0.18761
C22 -0.55685
H23 0.19193
H24 0.19890
H25 0.18778
------
II1,6YY , Y=i-Pr
Natural
Atom No Charge
------
C1 -0.11667
Se2 0.06596
C3 -0.11668
C4 -0.17815
C5 -0.19088
H6 0.20198
C7 -0.19093
H8 0.20198
C9 -0.17808
H10 0.20364
H11 0.20363
C12 -0.21722
H13 0.20674
C14 -0.21721
H15 0.20672
C16 -0.55682
H17 0.19521
H18 0.21083
H19 0.18315
C20 -0.55785
H21 0.19796
H22 0.19221
H23 0.19291
C24 -0.55683
H25 0.21082
H26 0.19522
H27 0.18314
C28 -0.55786
H29 0.19222
H30 0.19795
H31 0.19290
------
II1,6YY , Y=Me
Natural
Atom No Charge
------
H1 0.20745
C2 -0.57020
C3 -0.12092
Se4 0.05863
C5 -0.17202
C6 -0.19274
C7 -0.12092
C8 -0.17203
C9 -0.19273
C10 -0.57020
H11 0.20745
H12 0.20301
H13 0.20304
H14 0.20304
H15 0.20301
H16 0.21270
H17 0.20037
H18 0.20037
H19 0.21270
------
I2,7YY, Y=Et
Natural
Atom No Charge
------
H1 0.19536
C2 -0.18300
C3 -0.24278
C4 -0.14485
C5 -0.18301
H6 0.19536
C7 -0.24278
C8 -0.14485
Se9 0.30314
H10 0.20122
H11 0.20122
C12 -0.40698
H13 0.19582
H14 0.20655
C15 -0.40698
H16 0.19582
H17 0.20655
C18 -0.55530
H19 0.19614
H20 0.19569
H21 0.19057
C22 -0.55530
H23 0.19569
H24 0.19614
H25 0.19057
------
I2,7YY, Y=i-Pr
Natural
Atom No Charge
------
C1 -0.14242
Se2 0.30360
C3 -0.14242
C4 -0.25058
C5 -0.17814
H6 0.19340
C7 -0.17814
H8 0.19340
C9 -0.25058
H10 0.20564
H11 0.20564
C12 -0.23800
H13 0.20810
C14 -0.23800
H15 0.20810
C16 -0.56468
H17 0.18860
H18 0.19806
H19 0.19766
C20 -0.55138
H21 0.20017
H22 0.19293
H23 0.18883
C24 -0.55138
H25 0.19293
H26 0.20018
H27 0.18883
C28 -0.56468
H29 0.19766
H30 0.19806
H31 0.18860
------
I2,7YY, Y=Me
Natural
Atom No Charge
------
H1 0.21274
C2 -0.59314
C3 -0.14768
Se4 0.31094
C5 -0.24434
C6 -0.18431
C7 -0.14768
C8 -0.24434
C9 -0.18431
C10 -0.59314
H11 0.21274
H12 0.20048
H13 0.19518
H14 0.19518
H15 0.20048
H16 0.20604
H17 0.19956
H18 0.19956
H19 0.20604
------
TS, Y=Et
Natural
Atom No Charge
------
H1 0.19580
C2 -0.18867
C3 -0.24632
C4 -0.14682
C5 -0.17861
H6 0.19447
C7 -0.24937
C8 -0.13758
Se9 0.31343
H10 0.20159
H11 0.20041
C12 -0.40600
H13 0.19703
H14 0.19991
C15 -0.41286
H16 0.20483
H17 0.20586
C18 -0.55316
H19 0.19320
H20 0.18893
H21 0.19973
C22 -0.54913
H23 0.18606
H24 0.19391
H25 0.19336
------
TS, Y=i-Pr
Natural
Atom No Charge
------
C1 -0.12123
Se2 0.32766
C3 -0.12135
C4 -0.28027
C5 -0.17970
H6 0.18906
C7 -0.17962
H8 0.18906
C9 -0.28034
H10 0.20054
H11 0.20054
C12 -0.23635
H13 0.20237
C14 -0.23636
H15 0.20236
C16 -0.56195
H17 0.19910
H18 0.20100
H19 0.18897
C20 -0.55244
H21 0.19268
H22 0.19125
H23 0.20323
C24 -0.56196
H25 0.20100
H26 0.19910
H27 0.18897
C28 -0.55246
H29 0.19125
H30 0.19268
H31 0.20323
------
TS, Y=Me
Natural
Atom No Charge
------
H1 0.20557
C2 -0.59180
C3 -0.14941
Se4 0.31136
C5 -0.24688
C6 -0.19004
C7 -0.14164
C8 -0.24869
C9 -0.17859
C10 -0.60054
H11 0.20856
H12 0.20113
H13 0.19564
H14 0.19432
H15 0.20001
H16 0.21058
H17 0.20812
H18 0.19899
H19 0.21331
------
TSinv, Y=Et
Natural
Atom No Charge
------
H1 0.19020
C2 -0.18171
C3 -0.27182
C4 -0.12580
C5 -0.18171
H6 0.19020
C7 -0.27182
C8 -0.12580
Se9 0.32610
H10 0.19553
H11 0.19553
C12 -0.40432
H13 0.20163
H14 0.20133
C15 -0.40432
H16 0.20163
H17 0.20133
C18 -0.55158
H19 0.19657
H20 0.19442
H21 0.19249
C22 -0.55158
H23 0.19442
H24 0.19657
H25 0.19249
------
TSinv, Y=i-Pr
Natural
Atom No Charge
------
C1 -0.12130
Se2 0.32774
C3 -0.12135
C4 -0.28028
C5 -0.17970
H6 0.18907
C7 -0.17963
H8 0.18906
C9 -0.28033
H10 0.20054
H11 0.20054
C12 -0.23634
H13 0.20234
C14 -0.23634
H15 0.20234
C16 -0.56196
H17 0.18897
H18 0.19910
H19 0.20100
C20 -0.55245
H21 0.20323
H22 0.19267
H23 0.19125
C24 -0.55246
H25 0.19268
H26 0.20323
H27 0.19125
C28 -0.56197
H29 0.20100
H30 0.19911
H31 0.18898
------
TSinv, Y=Me
Natural
Atom No Charge
------
H1 0.20902
C2 -0.59392
C3 -0.12842
Se4 0.33019
C5 -0.27147
C6 -0.18209
C7 -0.12842
C8 -0.27147
C9 -0.18209
C10 -0.59392
H11 0.20902
H12 0.19563
H13 0.19038
H14 0.19038
H15 0.19563
H16 0.20904
H17 0.20674
H18 0.20674
H19 0.20904
------
B3LYP/6-311G* and MP2/6-311G*calculated xyz coordinates for optimized geometries ofbenzene selenide(II) and Selenepin (I), 2,7-di-(Y)selenepin(I2,7YY) and 1,6-di-(Y) benzene selenide (II1,6YY) showing transition states for tautomerizations (TS) and selenepin inversions(TSinv).
B3LYP:
Positon 4
II3X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 2.840166 -0.276841 -0.151722
2 6 0 1.019964 0.198413 0.202118
3 6 0 0.566067 1.484041 -0.279870
4 6 0 -0.701905 1.885048 -0.044879
5 6 0 -1.648575 1.038737 0.674595
6 34 0 -2.525451 -0.492116 -0.400908
7 6 0 -1.168957 -0.269960 1.153969
8 6 0 0.218099 -0.639656 0.891072
9 1 0 -1.624834 -0.688675 2.042544
10 1 0 -2.429344 1.535289 1.237347
11 1 0 -1.038375 2.860808 -0.378491
12 1 0 1.260760 2.119314 -0.815002
13 1 0 0.583157 -1.585119 1.272708
------
II3X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.493144 -0.223868 -0.099494
2 6 0 1.076031 0.170886 0.200173
3 6 0 0.633083 1.475777 -0.252609
4 6 0 -0.624679 1.897618 -0.008860
5 6 0 -1.585264 1.054416 0.697706
6 34 0 -2.468414 -0.462586 -0.392624
7 6 0 -1.127979 -0.269310 1.161972
8 6 0 0.250135 -0.655130 0.878589
9 9 0 2.708943 -0.315859 -1.431558
10 9 0 3.367598 0.699133 0.367814
11 9 0 2.833947 -1.408334 0.443826
12 1 0 -1.582754 -0.689565 2.050328
13 1 0 -2.363353 1.552238 1.262906
14 1 0 -0.946148 2.885496 -0.319927
15 1 0 1.336182 2.115383 -0.773297
16 1 0 0.600932 -1.612424 1.243607
------
II3X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.728334 -0.292654 -0.366050
2 6 0 -0.545374 0.973746 0.771562
3 6 0 0.467363 1.743292 0.058046
4 6 0 1.637741 1.181186 -0.311831
5 6 0 -0.233724 -0.429941 1.082500
6 6 0 1.057107 -0.959398 0.664546
7 6 0 1.958144 -0.204449 -0.009516
8 1 0 -0.692258 -0.873020 1.957813
9 1 0 -1.204507 1.515107 1.439111
10 1 0 0.260688 2.787242 -0.153512
11 1 0 2.377995 1.776832 -0.838378
12 1 0 1.286098 -1.988323 0.924538
13 6 0 3.291779 -0.743206 -0.449859
14 1 0 3.379480 -0.727860 -1.541822
15 1 0 4.114459 -0.135577 -0.057645
16 1 0 3.443181 -1.771551 -0.117100
------
II3X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.234145 1.354111 -0.290015
2 6 0 -0.006505 1.828197 0.011196
3 6 0 0.970893 1.012096 0.724687
4 6 0 0.567414 -0.349159 1.121944
5 6 0 -0.780075 -0.797168 0.790862
6 6 0 -1.612836 0.018785 0.112926
7 34 0 1.990679 -0.397408 -0.387997
8 17 0 -3.238020 -0.509548 -0.294916
9 1 0 1.021489 -0.779975 2.005601
10 1 0 -1.098034 -1.781558 1.111440
11 1 0 -1.956270 1.962840 -0.820081
12 1 0 0.273264 2.839950 -0.261915
13 1 0 1.694335 1.531760 1.340835
------
II3X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.864508 -0.431536 -0.392517
2 6 0 -0.886149 1.026047 0.692107
3 6 0 0.093816 1.831235 -0.032523
4 6 0 1.322934 1.356637 -0.318280
5 6 0 -0.477443 -0.321875 1.133843
6 6 0 0.867762 -0.770748 0.809612
7 6 0 1.722134 0.023112 0.109121
8 6 0 3.042293 -0.431934 -0.195227
9 7 0 4.113876 -0.782332 -0.448153
10 1 0 -0.931377 -0.733349 2.026574
11 1 0 -1.622726 1.553606 1.285253
12 1 0 -0.189547 2.836287 -0.325085
13 1 0 2.042489 1.963562 -0.854731
14 1 0 1.185202 -1.746406 1.158714
------
II3X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.709255 -0.237426 -0.357586
2 6 0 -0.467192 0.930470 0.809245
3 6 0 0.550825 1.710469 0.110995
4 6 0 1.699135 1.140387 -0.312526
5 6 0 -0.195434 -0.498891 1.051257
6 6 0 1.073214 -1.050668 0.597350
7 6 0 1.940648 -0.255040 -0.055614
8 9 0 3.122573 -0.741019 -0.488411
9 1 0 1.314906 -2.088292 0.792904
10 1 0 -0.650556 -0.962389 1.917325
11 1 0 -1.090945 1.458996 1.519666
12 1 0 0.367498 2.767682 -0.046817
13 1 0 2.463441 1.705278 -0.833701
------
II3X, X=NH2 Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.241856 -0.651147 -0.448756
2 6 0 -1.990200 -0.223261 -0.038710
3 6 0 -1.658949 1.173067 -0.271872
4 6 0 -0.486932 1.696001 0.138793
5 6 0 0.509731 0.884216 0.831429
6 6 0 0.163314 -0.519025 1.074462
7 6 0 -1.106805 -1.025532 0.628963
8 34 0 1.745572 -0.246701 -0.375700
9 1 0 1.138023 1.393149 1.552684
10 1 0 -0.265560 2.745049 -0.027868
11 1 0 -2.389422 1.799644 -0.775955
12 1 0 -1.347720 -2.065366 0.826569
13 1 0 0.655535 -1.029506 1.891258
14 1 0 -3.379201 -1.649163 -0.499683
15 1 0 -3.649069 -0.160738 -1.230304
------
II3X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.791275 -0.822544 -0.066647
2 6 0 -1.317592 1.149606 -0.055345
3 6 0 -0.118434 1.691902 0.255388
4 6 0 0.952777 0.899570 0.843917
5 6 0 0.664547 -0.516598 1.106465
6 6 0 -0.641801 -1.037232 0.789273
7 6 0 -1.590755 -0.247750 0.214073
8 34 0 2.062137 -0.237861 -0.482603
9 6 0 -3.844026 -0.039389 -0.612734
10 1 0 1.229473 -1.016974 1.881642
11 1 0 1.651815 1.415714 1.490574
12 1 0 0.065258 2.745949 0.075396
13 1 0 -2.082308 1.773430 -0.500041
14 1 0 -0.875848 -2.071693 1.010482
15 1 0 -4.682959 -0.722765 -0.729082
16 1 0 -4.137004 0.773727 0.059368
17 1 0 -3.579163 0.369577 -1.592876
------
I4X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.745190 -0.155394 -0.196369
2 6 0 -0.898512 0.217588 0.260364
3 6 0 -0.435916 1.458971 0.021317
4 6 0 0.882718 1.974468 0.364846
5 6 0 2.064329 1.352668 0.287209
6 34 0 2.305468 -0.440747 -0.381493
7 6 0 1.032106 -1.279329 0.794162
8 6 0 -0.243469 -0.898482 0.926548
9 1 0 1.421141 -2.101958 1.385601
10 1 0 2.976572 1.845972 0.605500
11 1 0 0.892877 3.009566 0.707783
12 1 0 -1.130523 2.187139 -0.387064
13 1 0 -0.871870 -1.471838 1.605160
------
I4X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.416639 -0.095433 -0.138144
2 6 0 -0.976291 0.194094 0.217336
3 6 0 -0.500281 1.443160 0.029087
4 6 0 0.803499 1.971113 0.397680
5 6 0 1.996899 1.369951 0.328091
6 34 0 2.285922 -0.407802 -0.356381
7 6 0 0.987332 -1.277339 0.773605
8 6 0 -0.297463 -0.925687 0.869945
9 9 0 -3.054321 0.952517 -0.694524
10 9 0 -2.511143 -1.126166 -1.006412
11 9 0 -3.128652 -0.452740 0.960932
12 1 0 1.376727 -2.104470 1.357773
13 1 0 2.894833 1.882467 0.657221
14 1 0 0.794322 3.003189 0.748598
15 1 0 -1.194188 2.178831 -0.366150
16 1 0 -0.928336 -1.536391 1.513941
------
I4X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.521872 -0.310943 -0.317323
2 6 0 1.013972 1.409709 0.388556
3 6 0 -0.237351 1.883175 0.370552
4 6 0 -1.448819 1.242331 -0.121206
5 6 0 0.234005 -1.330984 0.690778
6 6 0 -1.081521 -1.092962 0.693731
7 6 0 -1.837379 -0.048501 -0.004094
8 1 0 0.653200 -2.132231 1.291207
9 1 0 1.825851 1.986474 0.819269
10 1 0 -0.377640 2.894580 0.755596
11 1 0 -2.171239 1.930313 -0.558969
12 1 0 -1.692617 -1.778440 1.284189
13 6 0 -3.196804 -0.481444 -0.502960
14 1 0 -3.809546 -0.880940 0.313249
15 1 0 -3.743219 0.344644 -0.961315
16 1 0 -3.105038 -1.280280 -1.246393
------
I4X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.069041 1.370951 -0.043912
2 6 0 0.204204 1.942705 0.369394
3 6 0 1.418406 1.382730 0.340095
4 6 0 0.494627 -1.310937 0.735741
5 6 0 -0.803518 -0.998668 0.809200
6 6 0 -1.482399 0.103340 0.142389
7 34 0 1.785265 -0.381372 -0.348767
8 17 0 -3.139601 -0.304379 -0.353016
9 1 0 0.892759 -2.131478 1.323956
10 1 0 -1.439143 -1.623047 1.434198
11 1 0 -1.786322 2.071360 -0.461964
12 1 0 0.146158 2.969658 0.731380
13 1 0 2.287075 1.913872 0.714324
------
I4X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.693630 -0.388569 -0.356422
2 6 0 1.317861 1.374910 0.319022
3 6 0 0.101445 1.935701 0.356682
4 6 0 -1.170743 1.362870 -0.037728
5 6 0 0.400158 -1.311930 0.736697
6 6 0 -0.899466 -1.013229 0.799458
7 6 0 -1.607337 0.085879 0.130585
8 6 0 -2.958852 -0.211099 -0.252787
9 7 0 -4.043771 -0.473781 -0.551719
10 1 0 0.805884 -2.125243 1.329033
11 1 0 2.187986 1.923456 0.664370
12 1 0 0.049943 2.970685 0.694681
13 1 0 -1.891052 2.072254 -0.437575
14 1 0 -1.528167 -1.651957 1.418290
------
I4X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.511627 -0.264495 -0.288905
2 6 0 0.915083 1.429391 0.419240
3 6 0 -0.344494 1.875038 0.353718
4 6 0 -1.524664 1.198362 -0.156143
5 6 0 0.231989 -1.375241 0.625303
6 6 0 -1.092261 -1.190423 0.596601
7 6 0 -1.816616 -0.109303 -0.045763
8 9 0 -3.044019 -0.509506 -0.477289
9 1 0 -1.727207 -1.912495 1.107788
10 1 0 0.657648 -2.197154 1.191775
11 1 0 1.692505 2.018555 0.893309
12 1 0 -0.525987 2.878627 0.739400
13 1 0 -2.310329 1.823902 -0.571624
------
I4X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 3.123816 -0.494319 -0.407252
2 6 0 1.471425 1.228859 -0.142982
3 6 0 0.278824 1.874749 0.367116
4 6 0 -0.978928 1.414266 0.408727
5 6 0 -0.231575 -1.344871 0.666691
6 6 0 1.086215 -1.122758 0.669169
7 6 0 1.842419 -0.075653 -0.029150
8 34 0 -1.511865 -0.292958 -0.312226
9 1 0 -1.775657 1.983266 0.875159
10 1 0 0.430704 2.884526 0.753411
11 1 0 2.214084 1.907198 -0.564137
12 1 0 1.705533 -1.794371 1.264102
13 1 0 -0.650652 -2.144767 1.269364
14 1 0 3.167476 -1.427714 -0.791969
15 1 0 3.634934 0.165111 -0.976901
------
I4X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.679595 -0.738002 -0.081793
2 6 0 1.194191 1.138521 0.106920
3 6 0 -0.022232 1.828896 0.501913
4 6 0 -1.297140 1.434480 0.403466
5 6 0 -0.718662 -1.374206 0.647840
6 6 0 0.601195 -1.224523 0.781537
7 6 0 1.465159 -0.186639 0.213985
8 34 0 -1.852592 -0.226577 -0.401821
9 6 0 3.714852 0.090608 -0.585934
10 1 0 -1.230177 -2.184282 1.158065
11 1 0 -2.105043 2.042938 0.794968
12 1 0 0.139775 2.818222 0.933093
13 1 0 1.999241 1.795176 -0.205992
14 1 0 1.141367 -1.966214 1.367761
15 1 0 4.558095 -0.571462 -0.773304
16 1 0 3.417042 0.576782 -1.520546
17 1 0 4.006878 0.853672 0.143860
------
TS, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 2.780402 -0.213814 -0.160322
2 6 0 0.909839 0.158515 0.136485
3 6 0 0.455260 1.430613 -0.217635
4 6 0 -0.785601 1.919984 0.186163
5 6 0 -1.894438 1.152929 0.517618
6 34 0 -2.364022 -0.462022 -0.428898
7 6 0 -1.176073 -0.753010 1.058712
8 6 0 0.208018 -0.731390 0.945314
9 1 0 -1.641905 -1.203754 1.927925
10 1 0 -2.691129 1.564851 1.126648
11 1 0 -0.862518 2.992162 0.361475
12 1 0 1.182012 2.131850 -0.611189
13 1 0 0.774174 -1.358726 1.629020
------
TS, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.427775 -0.158694 -0.119646
2 6 0 0.979426 0.167047 0.149067
3 6 0 0.507396 1.438477 -0.197468
4 6 0 -0.729981 1.929718 0.210487
5 6 0 -1.838999 1.162538 0.538003
6 34 0 -2.311775 -0.440571 -0.420769
7 6 0 -1.124553 -0.752077 1.067032
8 6 0 0.255286 -0.724141 0.947997
9 9 0 2.558468 -0.971653 -1.193446
10 9 0 3.178137 0.936093 -0.371771
11 9 0 3.009732 -0.801162 0.920960
12 1 0 -1.591661 -1.217210 1.927537
13 1 0 -2.629681 1.568664 1.159121
14 1 0 -0.802135 2.998981 0.403985
15 1 0 1.231558 2.146428 -0.582599
16 1 0 0.817147 -1.364155 1.623568
------
TS, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.569152 -0.306745 -0.384794
2 6 0 -0.824268 1.172526 0.606313
3 6 0 0.352305 1.807437 0.235211
4 6 0 1.483515 1.185440 -0.291384
5 6 0 -0.317292 -0.837407 0.984355
6 6 0 1.043426 -0.973934 0.752937
7 6 0 1.835988 -0.152658 -0.059470
8 1 0 -0.775998 -1.288369 1.857417
9 1 0 -1.516080 1.644233 1.295309
10 1 0 0.434400 2.863763 0.490164
11 1 0 2.261351 1.829806 -0.693825
12 1 0 1.558889 -1.719081 1.359194
13 6 0 3.207984 -0.633675 -0.471543
14 1 0 3.164125 -1.140812 -1.441647
15 1 0 3.921851 0.188179 -0.566378
16 1 0 3.612678 -1.354750 0.244266
------
TS, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.097400 1.329155 -0.248332
2 6 0 0.096623 1.875936 0.215997
3 6 0 1.236758 1.164336 0.565335
4 6 0 0.611048 -0.794816 1.022629
5 6 0 -0.765829 -0.851541 0.853736
6 6 0 -1.489433 0.022100 0.046599
7 34 0 1.834085 -0.390363 -0.409524
8 17 0 -3.169984 -0.409710 -0.305581
9 1 0 1.069135 -1.245923 1.895649
10 1 0 -1.323500 -1.533227 1.491137
11 1 0 -1.854291 1.996427 -0.644850
12 1 0 0.103925 2.944501 0.426204
13 1 0 1.984956 1.604608 1.214745
------
TS, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.729120 -0.398568 -0.418732
2 6 0 -1.139117 1.150685 0.560968
3 6 0 -0.003251 1.869076 0.208248
4 6 0 1.187717 1.325729 -0.258472
5 6 0 -0.512353 -0.819009 1.017317
6 6 0 0.860889 -0.861017 0.849121
7 6 0 1.606311 0.014579 0.041550
8 6 0 2.970796 -0.326329 -0.233300
9 7 0 4.068464 -0.607003 -0.460681
10 1 0 -0.973208 -1.286635 1.879813
11 1 0 -1.881705 1.580115 1.224276
12 1 0 -0.014955 2.936925 0.421467
13 1 0 1.939009 1.998649 -0.657890
14 1 0 1.415713 -1.550995 1.481385
------
TS, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.557307 -0.254790 -0.368623
2 6 0 -0.729538 1.163925 0.647586
3 6 0 0.457401 1.776648 0.262738
4 6 0 1.555357 1.138602 -0.306095
5 6 0 -0.294004 -0.875319 0.946252
6 6 0 1.053918 -1.071009 0.671110
7 6 0 1.809713 -0.217829 -0.120144
8 9 0 3.045990 -0.650023 -0.480300
9 1 0 1.590739 -1.845038 1.214965
10 1 0 -0.741026 -1.328226 1.823769
11 1 0 -1.386210 1.641162 1.365991
12 1 0 0.575388 2.824373 0.534659
13 1 0 2.378565 1.730691 -0.692164
------
TS, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.121427 -0.648060 -0.412856
2 6 0 -1.516486 1.163930 -0.297090
3 6 0 -0.399503 1.796263 0.238854
4 6 0 0.787855 1.176830 0.610369
5 6 0 0.305221 -0.816218 0.987175
6 6 0 -1.051305 -0.988851 0.764604
7 6 0 -1.841020 -0.187466 -0.077726
8 34 0 1.560418 -0.294970 -0.384249
9 1 0 1.480871 1.669334 1.282676
10 1 0 -0.489928 2.855199 0.480285
11 1 0 -2.311076 1.795119 -0.690668
12 1 0 -1.578353 -1.696715 1.402169
13 1 0 0.769317 -1.238866 1.871126
14 1 0 -3.161527 -1.619688 -0.680241
15 1 0 -3.622097 -0.065912 -1.068004
------
TS, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.687073 -0.803045 -0.066522
2 6 0 -1.207625 1.128639 -0.058957
3 6 0 -0.047195 1.768546 0.373934
4 6 0 1.180457 1.167099 0.615367
5 6 0 0.782350 -0.840193 0.990691
6 6 0 -0.583543 -1.044547 0.887142
7 6 0 -1.463281 -0.234499 0.157439
8 34 0 1.884251 -0.260862 -0.486546
9 6 0 -3.746214 -0.009467 -0.575339
10 1 0 1.338570 -1.279952 1.810686
11 1 0 1.923828 1.659457 1.231767
12 1 0 -0.135094 2.818280 0.651888
13 1 0 -2.037220 1.761111 -0.351345
14 1 0 -1.039546 -1.806766 1.514661
15 1 0 -4.586892 -0.689369 -0.702369
16 1 0 -4.030681 0.786129 0.122462
17 1 0 -3.490600 0.431317 -1.544662
------
TSinv, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.928067 -0.140442 -0.000180
2 6 0 -1.006395 0.128224 0.000441
3 6 0 -0.593621 1.405526 0.000292
4 6 0 0.753084 1.985160 0.000283
5 6 0 1.976113 1.450820 -0.000023
6 34 0 2.610614 -0.360893 -0.000184
7 6 0 1.018305 -1.425422 0.000276
8 6 0 -0.289372 -1.154923 0.000657
9 1 0 1.313115 -2.470873 0.000238
10 1 0 2.834690 2.115563 -0.000159
11 1 0 0.738218 3.073484 0.000512
12 1 0 -1.375869 2.156251 -0.000478
13 1 0 -0.937367 -2.024930 0.000906
------
TSinv, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.573106 -0.091354 -0.000015
2 6 0 1.077490 0.134017 -0.000018
3 6 0 0.644140 1.407771 -0.000024
4 6 0 -0.695448 1.995081 0.000057
5 6 0 -1.918391 1.456014 0.000054
6 34 0 -2.558699 -0.346282 -0.000042
7 6 0 -0.965840 -1.419531 0.000083
8 6 0 0.337831 -1.141728 0.000083
9 9 0 3.300377 1.041808 -0.000118
10 9 0 2.960762 -0.807054 1.084610
11 9 0 2.960768 -0.807246 -1.084531
12 1 0 -1.265214 -2.463379 0.000182
13 1 0 -2.775030 2.124024 0.000117
14 1 0 -0.682170 3.083045 0.000122
15 1 0 1.425008 2.159795 -0.000103
16 1 0 0.978684 -2.019084 0.000153
------
TSinv, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.710906 -0.262583 0.000089
2 6 0 0.923934 1.488940 -0.000119
3 6 0 -0.342935 1.909723 -0.000139
4 6 0 -1.634862 1.217315 0.000019
5 6 0 0.209721 -1.453896 -0.000198
6 6 0 -1.113944 -1.279351 -0.000186
7 6 0 -1.984366 -0.084784 0.000076
8 1 0 0.590564 -2.471449 -0.000358
9 1 0 1.721300 2.226122 -0.000203
10 1 0 -0.446859 2.994138 -0.000228
11 1 0 -2.468681 1.915558 0.000111
12 1 0 -1.675591 -2.212986 -0.000373
13 6 0 -3.453802 -0.443034 0.000136
14 1 0 -4.092516 0.440919 0.000120
15 1 0 -3.710807 -1.047043 -0.878152
16 1 0 -3.710701 -1.046932 0.878525
------
TSinv, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.244436 1.329242 -0.000007
2 6 0 -0.078167 1.958621 0.000167
3 6 0 -1.320184 1.470094 0.000207
4 6 0 -0.469527 -1.440311 0.000379
5 6 0 0.846471 -1.216696 0.000321
6 6 0 1.611166 0.038150 0.000000
7 34 0 -2.021106 -0.317829 -0.000174
8 17 0 3.362692 -0.276691 -0.000177
9 1 0 -0.802059 -2.474242 0.000848
10 1 0 1.467129 -2.106837 0.000605
11 1 0 2.058974 2.045144 0.000189
12 1 0 -0.023489 3.045592 0.000319
13 1 0 -2.153882 2.165679 0.000552
------
TSinv, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.914849 -0.318391 -0.000781
2 6 0 1.205449 1.455153 0.000846
3 6 0 -0.037635 1.952192 0.000774
4 6 0 -1.349846 1.319411 0.000234
5 6 0 0.365112 -1.455293 0.001599
6 6 0 -0.948143 -1.230374 0.001458
7 6 0 -1.739801 0.020115 0.000283
8 6 0 -3.156896 -0.207533 -0.000418
9 7 0 -4.294164 -0.416462 -0.001514
10 1 0 0.704955 -2.486538 0.003117
11 1 0 2.036473 2.154729 0.001487
12 1 0 -0.088823 3.038882 0.001240
13 1 0 -2.164095 2.037830 -0.000152
14 1 0 -1.563684 -2.126387 0.002785
------
TSinv, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.671414 -0.233412 -0.000556
2 6 0 0.844469 1.509073 0.001435
3 6 0 -0.428277 1.909317 0.000310
4 6 0 -1.696788 1.182128 -0.001062
5 6 0 0.210826 -1.471475 0.001032
6 6 0 -1.116173 -1.331848 0.000899
7 6 0 -1.951118 -0.132168 0.000207
8 9 0 -3.267642 -0.486737 -0.000435
9 1 0 -1.701582 -2.247436 0.001291
10 1 0 0.616894 -2.478440 0.001727
11 1 0 1.631220 2.256834 0.003405
12 1 0 -0.558164 2.989881 0.001377
13 1 0 -2.585308 1.805632 -0.001931
------
TSinv, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.334445 -0.477134 -0.111057
2 6 0 -1.658921 1.210197 0.010471
3 6 0 -0.377175 1.899719 0.021728
4 6 0 0.898550 1.501526 0.022293
5 6 0 0.208546 -1.448232 0.035531
6 6 0 -1.117754 -1.297958 0.034121
7 6 0 -1.991550 -0.105247 0.000526
8 34 0 1.692909 -0.252836 -0.016522
9 1 0 1.690408 2.242649 0.048893
10 1 0 -0.490190 2.983451 0.047261
11 1 0 -2.505471 1.894587 0.003229
12 1 0 -1.673413 -2.234618 0.032725
13 1 0 0.595694 -2.463250 0.058533
14 1 0 -3.602028 -1.315238 0.384958
15 1 0 -4.002981 0.268744 0.015535
------
TSinv, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.854634 -0.746677 -0.000155
2 6 0 1.345622 1.101135 -0.000045
3 6 0 0.093898 1.855584 0.000049
4 6 0 -1.197672 1.516993 0.000077
5 6 0 -0.668330 -1.464006 0.000078
6 6 0 0.662207 -1.377234 0.000088
7 6 0 1.586934 -0.228427 -0.000042
8 34 0 -2.090039 -0.187372 -0.000032
9 6 0 3.973729 0.122305 0.000067
10 1 0 -1.106471 -2.457907 0.000157
11 1 0 -1.948059 2.300985 0.000121
12 1 0 0.260842 2.932150 0.000018
13 1 0 2.215321 1.746397 -0.000156
14 1 0 1.200286 -2.321318 0.000188
15 1 0 4.848704 -0.525055 0.000079
16 1 0 3.987657 0.755453 -0.893442
17 1 0 3.987650 0.755249 0.893717
------
B3LYP
Position 3
II2X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.396961 -0.365879 0.020933
2 6 0 -0.719881 0.541458 0.090016
3 6 0 0.350166 -0.123079 0.829549
4 34 0 1.769848 -1.094303 -0.285114
5 6 0 1.642939 0.590441 0.918038
6 6 0 1.761760 1.887927 0.266782
7 6 0 0.721794 2.421733 -0.412187
8 6 0 -0.548627 1.739226 -0.508342
9 1 0 0.054301 -0.759954 1.653377
10 1 0 2.254198 0.412345 1.794263
11 1 0 2.701697 2.421113 0.357277
12 1 0 0.821043 3.388975 -0.893137
13 1 0 -1.361365 2.203357 -1.053698
------
II2X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -1.949362 -1.457908 -0.618741
2 6 0 -0.801828 0.484927 0.076719
3 6 0 -0.666947 1.695292 -0.509109
4 6 0 0.565282 2.440975 -0.403145
5 6 0 1.617291 1.952076 0.289365
6 6 0 1.556366 0.643861 0.933695
7 6 0 0.304131 -0.130065 0.816399
8 34 0 1.802435 -0.999575 -0.286246
9 6 0 -2.091236 -0.278105 0.022340
10 9 0 -2.537104 -0.570913 1.270564
11 9 0 -3.072955 0.401950 -0.601221
12 1 0 -1.499270 2.127278 -1.051197
13 1 0 0.625318 3.415159 -0.875363
14 1 0 2.528410 2.530391 0.399317
15 1 0 2.161295 0.497953 1.820066
16 1 0 0.037883 -0.797139 1.626555
------
II2X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 -2.568663 -1.046928 0.043357
2 6 0 -0.360861 2.320152 -0.415862
3 6 0 0.782386 2.062754 0.258536
4 6 0 0.991188 0.778872 0.913773
5 6 0 -0.085046 -0.231164 0.835231
6 6 0 -1.287810 0.143994 0.097588
7 6 0 -1.421800 1.344135 -0.504761
8 34 0 1.523971 -0.830424 -0.284972
9 1 0 -0.506210 3.280716 -0.898237
10 1 0 1.561203 2.812494 0.342810
11 1 0 1.633421 0.759953 1.785528
12 1 0 -0.216317 -0.917765 1.662073
13 1 0 -2.328163 1.584333 -1.047209
------
II2X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.356522 -1.528171 0.040414
2 6 0 -2.480713 -0.773689 0.056856
3 34 0 1.437503 -0.868742 -0.286695
4 6 0 -0.381122 2.300983 -0.415391
5 6 0 0.746994 2.008064 0.272114
6 6 0 0.921634 0.717141 0.927564
7 6 0 -1.463950 1.357356 -0.502793
8 6 0 -1.386084 0.137562 0.096640
9 6 0 -0.174036 -0.268269 0.828288
10 1 0 -0.493987 3.266364 -0.895732
11 1 0 1.542752 2.738728 0.368989
12 1 0 1.552809 0.687799 1.807180
13 1 0 -2.364454 1.632853 -1.039625
14 1 0 -0.312915 -0.966210 1.644273
------
II2X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -1.733119 -2.052481 0.089240
2 34 0 1.563357 -0.208121 -0.283795
3 6 0 -1.665043 1.567381 -0.422327
4 6 0 -0.544619 1.928833 0.244133
5 6 0 0.287448 0.931968 0.904548
6 6 0 -0.132029 -0.482275 0.840781
7 6 0 -1.354195 -0.761442 0.105458
8 6 0 -2.089154 0.189105 -0.500542
9 1 0 -2.275965 2.320700 -0.907789
10 1 0 -0.249294 2.969479 0.315652
11 1 0 0.859351 1.246026 1.768491
12 1 0 0.087385 -1.144058 1.670283
13 1 0 -2.991996 -0.085114 -1.033062
------
II2X, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.443211 0.000000 -0.283705
2 6 0 2.157968 0.722740 -0.443275
3 6 0 1.189984 1.419769 0.193038
4 6 0 0.104635 0.736925 0.888460
5 6 0 0.104640 -0.736938 0.888450
6 6 0 1.189997 -1.419768 0.193027
7 6 0 2.157979 -0.722726 -0.443273
8 1 0 2.960406 1.247404 -0.951388
9 1 0 1.207625 2.504219 0.217294
10 1 0 -0.349075 1.249417 1.727811
11 1 0 -0.349079 -1.249448 1.727785
12 1 0 1.207640 -2.504218 0.217266
13 1 0 2.960450 -1.247379 -0.951346
------
II2X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.340960 -0.945211 -0.209842
2 6 0 -0.470818 2.221969 -0.437871
3 6 0 0.739675 2.086560 0.153503
4 6 0 1.078692 0.859583 0.850812
5 6 0 0.076101 -0.216817 0.906537
6 6 0 -1.211210 0.013674 0.243949
7 6 0 -1.467843 1.181978 -0.403718
8 34 0 1.613516 -0.811361 -0.306037
9 8 0 -2.055147 -1.029824 0.392678
10 1 0 0.036843 -0.861936 1.776085
11 1 0 1.802140 0.912605 1.654274
12 1 0 1.469386 2.887751 0.129917
13 1 0 -0.717459 3.144179 -0.954414
14 1 0 -2.417085 1.356316 -0.893399
15 1 0 -3.841114 -1.882373 0.024327
16 1 0 -3.914913 -0.108830 0.201929
17 1 0 -3.257991 -0.833289 -1.295110
------
II2X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.543027 -0.327873 -0.283181
2 6 0 -0.387123 0.945053 0.904748
3 6 0 0.334794 2.014808 0.234050
4 6 0 1.486945 1.755061 -0.424878
5 6 0 2.033624 0.420808 -0.487845
6 6 0 1.429926 -0.631220 0.117845
7 6 0 0.179713 -0.411365 0.854563
8 6 0 1.966713 -2.030079 0.074563
9 1 0 -0.015286 -1.074997 1.689794
10 1 0 -1.000042 1.209836 1.757304
11 1 0 -0.063496 3.021776 0.294302
12 1 0 2.024767 2.560329 -0.914984
13 1 0 2.959298 0.265751 -1.034092
14 1 0 2.914543 -2.085197 -0.463536
15 1 0 2.123692 -2.430866 1.082484
16 1 0 1.251887 -2.697341 -0.421390
------
II2X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -1.594872 -2.150646 0.181011
2 6 0 -1.309806 -0.802250 0.133698
3 6 0 -2.090751 0.132333 -0.487549
4 6 0 -1.752423 1.520671 -0.434271
5 6 0 -0.639861 1.976688 0.203170
6 6 0 0.228136 1.046973 0.877823
7 34 0 1.562382 -0.182124 -0.286547
8 6 0 -0.112819 -0.380215 0.875782
9 1 0 -2.293508 -2.479656 -0.469305
10 1 0 -0.790983 -2.761755 0.228814
11 1 0 0.125557 -0.967846 1.756091
12 1 0 0.853390 1.410422 1.682283
13 1 0 -0.398950 3.032783 0.231002
14 1 0 -2.411297 2.226304 -0.931012
15 1 0 -2.975953 -0.178717 -1.034271
------
I3X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.640167 -0.207685 0.139028
2 6 0 -0.737127 0.041004 -0.195576
3 6 0 0.077776 -0.960959 0.139129
4 34 0 1.976065 -0.893206 -0.191498
5 6 0 2.309221 0.737503 0.784348
6 6 0 1.667605 1.888696 0.550319
7 6 0 0.608585 2.143658 -0.414852
8 6 0 -0.426715 1.348394 -0.756227
9 1 0 -0.287248 -1.860876 0.617949
10 1 0 3.074044 0.667861 1.550734
11 1 0 1.985871 2.754668 1.131416
12 1 0 0.619746 3.137655 -0.857821
13 1 0 -1.168850 1.748879 -1.440178
------
I3X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.566161 -1.433859 0.545129
2 6 0 -0.811853 0.038053 -0.151007
3 6 0 -0.508010 1.355054 -0.712208
4 6 0 0.541049 2.151915 -0.429435
5 6 0 1.630444 1.911378 0.507154
6 6 0 2.276419 0.765815 0.744323
7 6 0 0.046204 -0.952105 0.130641
8 34 0 1.937028 -0.884390 -0.198923
9 6 0 -2.286929 -0.193560 0.101114
10 9 0 -2.777614 0.674979 1.013458
11 9 0 -3.004644 -0.007424 -1.033668
12 1 0 -1.277033 1.761212 -1.363274
13 1 0 0.532943 3.142334 -0.879887
14 1 0 1.955304 2.784068 1.074756
15 1 0 3.048501 0.700411 1.503465
16 1 0 -0.306856 -1.881323 0.560570
------
I3X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 -2.994118 -0.477678 0.258553
2 6 0 -0.120992 2.092676 -0.411856
3 6 0 0.995222 1.939925 0.510796
4 6 0 1.736035 0.848910 0.735124
5 6 0 -0.375931 -1.034776 0.198105
6 6 0 -1.287256 -0.107710 -0.107112
7 6 0 -1.105009 1.214399 -0.691824
8 34 0 1.494776 -0.822163 -0.200248
9 1 0 -0.207458 3.076261 -0.869248
10 1 0 1.263794 2.839169 1.065881
11 1 0 2.534543 0.853585 1.469505
12 1 0 -0.655283 -1.958617 0.689521
13 1 0 -1.910377 1.543122 -1.342024
------
I3X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.884710 -0.686989 0.397714
2 6 0 -2.777211 -0.435296 0.184675
3 34 0 1.397110 -0.844138 -0.191226
4 6 0 -0.195617 2.100293 -0.404140
5 6 0 0.923545 1.931619 0.512699
6 6 0 1.644256 0.830324 0.741218
7 6 0 -1.197043 1.237961 -0.665026
8 6 0 -1.407076 -0.098442 -0.092402
9 6 0 -0.473041 -1.036066 0.173575
10 1 0 -0.275617 3.086235 -0.856996
11 1 0 1.202607 2.824679 1.072746
12 1 0 2.430303 0.813920 1.488352
13 1 0 -2.008148 1.588939 -1.297338
14 1 0 -0.764804 -1.986498 0.607341
------
I3X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.718846 -1.111876 0.379575
2 34 0 1.329548 -0.593592 -0.213015
3 6 0 -0.945844 1.867488 -0.394383
4 6 0 0.247806 2.017655 0.428100
5 6 0 1.235074 1.138315 0.634963
6 6 0 -0.410783 -1.210307 0.308614
7 6 0 -1.530047 -0.533239 0.042146
8 6 0 -1.717072 0.774618 -0.562606
9 1 0 -1.302759 2.787036 -0.853428
10 1 0 0.340557 2.982954 0.926719
11 1 0 2.058587 1.372003 1.301770
12 1 0 -0.463354 -2.157319 0.833070
13 1 0 -2.642861 0.877152 -1.122807
------
I3X, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.256576 -0.000002 -0.226962
2 6 0 -2.033841 0.675361 -0.356988
3 6 0 -1.115584 1.573933 0.327906
4 6 0 0.204096 1.441028 0.505978
5 6 0 0.204086 -1.441027 0.506001
6 6 0 -1.115587 -1.573933 0.327895
7 6 0 -2.033836 -0.675358 -0.357016
8 1 0 -2.879748 1.164411 -0.836592
9 1 0 -1.574492 2.471319 0.745617
10 1 0 0.764455 2.165488 1.087986
11 1 0 0.764445 -2.165454 1.088046
12 1 0 -1.574515 -2.471308 0.745614
13 1 0 -2.879732 -1.164401 -0.836641
------
I3X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.441401 -0.216914 0.642240
2 6 0 -0.351135 1.959545 -0.538927
3 6 0 0.707103 1.991639 0.462895
4 6 0 1.577639 1.023284 0.772249
5 6 0 -0.205732 -1.151333 0.145443
6 6 0 -1.238879 -0.391335 -0.250839
7 6 0 -1.180104 0.942489 -0.849568
8 34 0 1.637329 -0.685285 -0.123698
9 8 0 -2.501482 -0.943463 -0.148630
10 1 0 -0.398690 -2.107162 0.619268
11 1 0 2.316064 1.165108 1.555008
12 1 0 0.807267 2.934663 1.001706
13 1 0 -0.533705 2.908291 -1.040784
14 1 0 -1.967164 1.136266 -1.575803
15 1 0 -4.380923 -0.763893 0.575842
16 1 0 -3.117131 -0.172556 1.687679
17 1 0 -3.587997 0.802423 0.270879
------
I3X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.310894 -0.678507 -0.209717
2 6 0 1.340907 1.029686 0.682790
3 6 0 0.435420 1.990839 0.466235
4 6 0 -0.727728 1.940115 -0.408975
5 6 0 -1.573729 0.910746 -0.620242
6 6 0 -1.581236 -0.413099 0.009736
7 6 0 -0.494466 -1.155379 0.269869
8 6 0 -2.956386 -0.930828 0.381341
9 1 0 -0.582397 -2.105407 0.787800
10 1 0 2.157289 1.174449 1.383023
11 1 0 0.586287 2.936985 0.987755
12 1 0 -0.984496 2.886760 -0.881821
13 1 0 -2.441816 1.118058 -1.245133
14 1 0 -3.610659 -0.948743 -0.497507
15 1 0 -2.914041 -1.941657 0.789748
16 1 0 -3.437271 -0.283702 1.121975
------
I3X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -2.868760 -0.968338 0.271887
2 6 0 -1.582861 -0.454166 0.030402
3 6 0 -1.607273 0.867140 -0.606813
4 6 0 -0.782862 1.912047 -0.387684
5 6 0 0.394990 1.993425 0.465562
6 6 0 1.333511 1.057322 0.659302
7 34 0 1.297935 -0.658542 -0.218400
8 6 0 -0.470943 -1.156394 0.335156
9 1 0 -3.518950 -0.307468 0.676114
10 1 0 -2.881214 -1.844908 0.774749
11 1 0 -0.533370 -2.074845 0.911026
12 1 0 2.175354 1.239252 1.320392
13 1 0 0.538732 2.950641 0.968084
14 1 0 -1.060488 2.851387 -0.863707
15 1 0 -2.475906 1.038490 -1.239827
------
TS, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.567920 -0.297656 0.085677
2 6 0 -0.705593 0.199358 -0.146274
3 6 0 0.219923 -0.627439 0.472511
4 34 0 1.977000 -0.899668 -0.267422
5 6 0 1.884688 0.590219 0.959940
6 6 0 1.577946 1.881547 0.553848
7 6 0 0.642408 2.221715 -0.421714
8 6 0 -0.453453 1.422872 -0.761238
9 1 0 -0.086330 -1.346494 1.221413
10 1 0 2.348046 0.408576 1.923479
11 1 0 2.021010 2.691715 1.131333
12 1 0 0.625434 3.247780 -0.777077
13 1 0 -1.244469 1.875451 -1.347941
------
TS, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.360352 -1.583020 0.281469
2 6 0 -0.774691 0.137986 -0.164024
3 6 0 -0.539335 1.368675 -0.788044
4 6 0 0.521373 2.207958 -0.448615
5 6 0 1.448329 1.909339 0.551542
6 6 0 1.805087 0.635026 0.964038
7 6 0 0.202718 -0.642301 0.446200
8 34 0 1.973816 -0.839414 -0.271651
9 6 0 -2.215451 -0.258670 0.053620
10 9 0 -2.764179 0.372917 1.120677
11 9 0 -2.982292 0.048216 -1.015465
12 1 0 -1.339134 1.793679 -1.384266
13 1 0 0.470215 3.232122 -0.805514
14 1 0 1.839073 2.739391 1.138753
15 1 0 2.261649 0.469546 1.933345
16 1 0 -0.068319 -1.385766 1.185411
------
TS, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 -2.874238 -0.706969 0.167108
2 6 0 -0.182461 2.145105 -0.433350
3 6 0 0.815962 1.948036 0.519600
4 6 0 1.298518 0.715655 0.936417
5 6 0 -0.203372 -0.721715 0.508187
6 6 0 -1.248234 -0.031562 -0.090607
7 6 0 -1.172584 1.204616 -0.727613
8 34 0 1.553858 -0.770521 -0.272162
9 1 0 -0.343181 3.153464 -0.802964
10 1 0 1.162573 2.819598 1.073112
11 1 0 1.803338 0.611998 1.890595
12 1 0 -0.402261 -1.467956 1.267288
13 1 0 -2.036556 1.538289 -1.291172
------
TS, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.730335 -1.020933 0.273061
2 6 0 -2.672224 -0.583857 0.109360
3 34 0 1.463473 -0.782881 -0.269438
4 6 0 -0.256559 2.124688 -0.429553
5 6 0 0.718695 1.917065 0.550842
6 6 0 1.206161 0.686552 0.957044
7 6 0 -1.242205 1.193603 -0.741164
8 6 0 -1.358539 -0.052269 -0.094672
9 6 0 -0.295114 -0.746979 0.493190
10 1 0 -0.407206 3.137559 -0.790279
11 1 0 1.041494 2.783011 1.127415
12 1 0 1.702484 0.571827 1.913974
13 1 0 -2.091729 1.536356 -1.322355
14 1 0 -0.492068 -1.497078 1.250408
------
TS, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.414665 -1.537895 0.275453
2 34 0 1.449700 -0.401577 -0.279094
3 6 0 -1.189628 1.758762 -0.449575
4 6 0 -0.136441 1.954354 0.441950
5 6 0 0.740785 0.971861 0.881509
6 6 0 -0.192580 -0.912058 0.575746
7 6 0 -1.430400 -0.629788 0.014426
8 6 0 -1.817515 0.526416 -0.649178
9 1 0 -1.697347 2.636226 -0.838514
10 1 0 -0.074537 2.920037 0.941628
11 1 0 1.278136 1.085727 1.816640
12 1 0 -0.125809 -1.674175 1.343930
13 1 0 -2.783581 0.509553 -1.142854
------
TS, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.309458 0.000000 -0.293886
2 6 0 -2.013969 -0.699482 -0.476026
3 6 0 -1.148850 -1.464925 0.304349
4 6 0 0.094668 -1.055799 0.769242
5 6 0 0.094667 1.055799 0.769242
6 6 0 -1.148850 1.464925 0.304349
7 6 0 -2.013969 0.699482 -0.476026
8 1 0 -2.882055 -1.193691 -0.903075
9 1 0 -1.523030 -2.412964 0.689602
10 1 0 0.553201 -1.540350 1.624145
11 1 0 0.553201 1.540350 1.624145
12 1 0 -1.523030 2.412964 0.689602
13 1 0 -2.882055 1.193691 -0.903075
------
TS, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.590137 -0.443343 0.123594
2 6 0 -0.394950 2.006073 -0.457916
3 6 0 0.646181 1.977337 0.470193
4 6 0 1.294880 0.831831 0.905363
5 6 0 -0.035581 -0.819837 0.543975
6 6 0 -1.189928 -0.293285 -0.040543
7 6 0 -1.257784 0.937190 -0.709877
8 34 0 1.696790 -0.649636 -0.263232
9 8 0 -2.307342 -1.054059 0.200440
10 1 0 -0.144525 -1.590790 1.298259
11 1 0 1.826312 0.817121 1.850984
12 1 0 0.882599 2.903228 0.992978
13 1 0 -0.689608 2.972742 -0.857382
14 1 0 -2.151547 1.158932 -1.282502
15 1 0 -4.282217 -1.146355 0.585600
16 1 0 -3.612975 0.507910 0.664190
17 1 0 -3.896262 -0.278486 -0.914488
------
TS, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.417000 -0.537493 -0.278367
2 6 0 -0.882690 0.890792 0.901380
3 6 0 -0.122721 1.969130 0.473468
4 6 0 0.920616 1.900368 -0.449576
5 6 0 1.679353 0.749961 -0.680415
6 6 0 1.506585 -0.460858 0.001424
7 6 0 0.290585 -0.853332 0.559082
8 6 0 2.711289 -1.349159 0.255584
9 1 0 0.266013 -1.604121 1.342410
10 1 0 -1.429862 0.931311 1.836926
11 1 0 -0.275120 2.912807 0.996183
12 1 0 1.322440 2.836028 -0.828822
13 1 0 2.609682 0.886662 -1.226072
14 1 0 3.650864 -0.801881 0.159797
15 1 0 2.675638 -1.775809 1.262349
16 1 0 2.740240 -2.191635 -0.443976
------
TS, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -2.555357 -1.438272 0.185283
2 6 0 -1.479137 -0.556111 0.003489
3 6 0 -1.728902 0.643895 -0.686066
4 6 0 -1.056211 1.838496 -0.435366
5 6 0 -0.002215 1.972183 0.470041
6 6 0 0.818415 0.934818 0.889762
7 34 0 1.431303 -0.474252 -0.280293
8 6 0 -0.243953 -0.872758 0.583736
9 1 0 -3.415458 -1.026720 0.519162
10 1 0 -2.336930 -2.301224 0.659716
11 1 0 -0.190439 -1.617364 1.372660
12 1 0 1.371217 1.008827 1.820438
13 1 0 0.107403 2.923741 0.988252
14 1 0 -1.507253 2.747194 -0.825456
15 1 0 -2.653317 0.694875 -1.255362
------
TSinv, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.693885 -0.229951 -0.000001
2 6 0 -0.787836 0.186804 0.000356
3 6 0 0.020754 -0.870353 -0.000162
4 34 0 1.938396 -1.037250 -0.000024
5 6 0 2.607621 0.758719 -0.000318
6 6 0 2.010149 1.952382 0.000208
7 6 0 0.597575 2.339459 -0.000065
8 6 0 -0.548535 1.637096 0.000018
9 1 0 -0.402122 -1.867848 0.000631
10 1 0 3.692944 0.715631 0.000340
11 1 0 2.692447 2.800294 0.001751
12 1 0 0.457716 3.417550 -0.001436
13 1 0 -1.458838 2.224524 -0.000636
------
TSinv, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.575106 -1.524654 -0.000363
2 6 0 -0.855347 0.148654 0.000065
3 6 0 -0.627968 1.605197 0.000060
4 6 0 0.496447 2.339295 0.000021
5 6 0 1.919058 1.984423 0.000164
6 6 0 2.545929 0.807493 -0.000191
7 6 0 0.005118 -0.875371 -0.000347
8 34 0 1.907344 -1.006046 0.000072
9 6 0 -2.328747 -0.199534 -0.000011
10 9 0 -2.955467 0.317481 1.084327
11 9 0 -2.955845 0.318227 -1.083824
12 1 0 -1.548595 2.179447 -0.000304
13 1 0 0.333114 3.413848 -0.000206
14 1 0 2.581438 2.848298 -0.000128
15 1 0 3.631625 0.785719 -0.000670
16 1 0 -0.396465 -1.882187 -0.000947
------
TSinv, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 3.053339 -0.549898 0.000062
2 6 0 0.187314 2.280316 0.000052
3 6 0 -1.256956 2.036135 -0.000303
4 6 0 -1.970277 0.907781 0.000184
5 6 0 0.437269 -0.969875 0.000027
6 6 0 1.350862 -0.000906 -0.000527
7 6 0 1.255683 1.465724 -0.000039
8 34 0 -1.483799 -0.946434 0.000032
9 1 0 0.434545 3.338866 0.001415
10 1 0 -1.851245 2.947870 -0.000965
11 1 0 -3.054515 0.973016 0.000422
12 1 0 0.767221 -2.002243 -0.000143
13 1 0 2.223042 1.954475 0.000777
------
TSinv, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.932886 -0.794849 0.000867
2 6 0 -2.830188 -0.447236 -0.000218
3 34 0 1.364093 -0.974224 -0.000080
4 6 0 -0.250105 2.281766 -0.000188
5 6 0 1.191834 2.013213 0.000333
6 6 0 1.889677 0.877479 0.000533
7 6 0 -1.328343 1.482315 -0.000555
8 6 0 -1.467889 0.009207 -0.000447
9 6 0 -0.534861 -0.964854 -0.000174
10 1 0 -0.479213 3.344124 -0.000026
11 1 0 1.800440 2.915680 0.000664
12 1 0 2.974626 0.920796 0.001100
13 1 0 -2.287521 1.990478 -0.000786
14 1 0 -0.878018 -1.994862 0.000013
------
TSinv, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.696566 -1.349717 0.000420
2 34 0 1.409292 -0.618953 -0.000752
3 6 0 -1.183322 1.954505 -0.000713
4 6 0 0.267807 2.155168 0.000762
5 6 0 1.290084 1.294410 0.001806
6 6 0 -0.413625 -1.224643 0.002054
7 6 0 -1.570205 -0.568922 -0.000010
8 6 0 -1.940451 0.845788 -0.001353
9 1 0 -1.741266 2.887056 -0.001017
10 1 0 0.561094 3.203320 0.001647
11 1 0 2.301613 1.690336 0.003508
12 1 0 -0.452721 -2.308368 0.004536
13 1 0 -3.017291 0.981663 -0.002152
------
TSinv, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.356312 0.000000 -0.000516
2 6 0 -2.231944 0.672521 -0.000708
3 6 0 -1.143897 1.655646 0.000485
4 6 0 0.184799 1.524647 0.001241
5 6 0 0.184798 -1.524647 0.001240
6 6 0 -1.143898 -1.655646 0.000486
7 6 0 -2.231945 -0.672520 -0.000707
8 1 0 -3.216724 1.133547 -0.001284
9 1 0 -1.492293 2.687497 0.001267
10 1 0 0.797971 2.421260 0.002674
11 1 0 0.797970 -2.421259 0.002672
12 1 0 -1.492294 -2.687497 0.001267
13 1 0 -3.216725 -1.133546 -0.001283
------
TSinv, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.477018 -0.567856 0.587046
2 6 0 -0.236368 2.258239 -0.017266
3 6 0 1.210408 2.051317 0.085551
4 6 0 1.953888 0.941603 0.110271
5 6 0 -0.376892 -0.992870 -0.224901
6 6 0 -1.330618 -0.058896 -0.279013
7 6 0 -1.266157 1.407123 -0.158539
8 34 0 1.524796 -0.925166 0.042059
9 8 0 -2.616723 -0.522869 -0.548698
10 1 0 -0.686073 -2.023006 -0.368820
11 1 0 3.033254 1.038980 0.184395
12 1 0 1.778561 2.977925 0.146573
13 1 0 -0.514687 3.308904 0.013036
14 1 0 -2.247800 1.863151 -0.250789
15 1 0 -4.448464 -0.904090 0.225873
16 1 0 -3.098677 -1.272929 1.335773
17 1 0 -3.588840 0.417718 1.054662
------
TSinv, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.350208 -0.757216 0.000045
2 6 0 -1.490071 1.152651 -0.000156
3 6 0 -0.575507 2.125385 -0.000162
4 6 0 0.888770 2.086242 0.000124
5 6 0 1.777971 1.077618 0.000177
6 6 0 1.646588 -0.395086 0.000127
7 6 0 0.536608 -1.140947 -0.000012
8 6 0 2.985484 -1.108220 -0.000190
9 1 0 0.636823 -2.222802 -0.000225
10 1 0 -2.542527 1.421574 -0.000257
11 1 0 -0.984366 3.134480 -0.000337
12 1 0 1.332153 3.079564 0.000224
13 1 0 2.817802 1.398043 0.000116
14 1 0 3.575738 -0.830015 0.880393
15 1 0 2.875575 -2.193440 -0.001518
16 1 0 3.576811 -0.827916 -0.879383
------
TSinv, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -2.874668 -1.146200 -0.140333
2 6 0 -1.636673 -0.475686 0.000331
3 6 0 -1.840315 0.990368 0.047425
4 6 0 -0.993212 2.031921 0.034596
5 6 0 0.463983 2.135348 -0.037652
6 6 0 1.419026 1.199351 -0.055465
7 34 0 1.372443 -0.702798 0.015922
8 6 0 -0.495342 -1.181154 0.024752
9 1 0 -3.594689 -0.802179 0.483659
10 1 0 -2.806727 -2.152996 -0.074842
11 1 0 -0.554342 -2.266289 0.009464
12 1 0 2.456685 1.516091 -0.114353
13 1 0 0.826943 3.160392 -0.084954
14 1 0 -1.478774 3.004640 0.071708
15 1 0 -2.894281 1.257978 0.066383
------
MP2:
Position 4
II3X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 2.816336 -0.271362 -0.150415
2 6 0 1.013962 0.198371 0.195947
3 6 0 0.555187 1.483239 -0.281589
4 6 0 -0.718879 1.889751 -0.028870
5 6 0 -1.668935 1.030248 0.670841
6 34 0 -2.486567 -0.493749 -0.407544
7 6 0 -1.180451 -0.285921 1.153047
8 6 0 0.213129 -0.640589 0.908622
9 1 0 -1.641790 -0.698446 2.046254
10 1 0 -2.454940 1.516645 1.242046
11 1 0 -1.053462 2.871232 -0.355709
12 1 0 1.247412 2.128747 -0.813192
13 1 0 0.590249 -1.583660 1.293613
------
II3X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.482453 -0.218662 -0.101063
2 6 0 1.065617 0.162213 0.198844
3 6 0 0.624339 1.466342 -0.248716
4 6 0 -0.638332 1.894266 0.015603
5 6 0 -1.603667 1.037605 0.701203
6 34 0 -2.438482 -0.456896 -0.400920
7 6 0 -1.139761 -0.296878 1.159743
8 6 0 0.244005 -0.672271 0.890187
9 9 0 2.699834 -0.253388 -1.428234
10 9 0 3.340243 0.684703 0.411595
11 9 0 2.816777 -1.418365 0.394844
12 1 0 -1.602763 -0.717058 2.048206
13 1 0 -2.381289 1.526145 1.282013
14 1 0 -0.957197 2.888405 -0.286825
15 1 0 1.326011 2.114007 -0.766106
16 1 0 0.604023 -1.629268 1.255331
------
II3X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.695504 -0.298994 -0.373190
2 6 0 -0.576633 0.978367 0.763729
3 6 0 0.444808 1.754387 0.068146
4 6 0 1.619466 1.183779 -0.313930
5 6 0 -0.261497 -0.433853 1.084043
6 6 0 1.041376 -0.954894 0.686930
7 6 0 1.940103 -0.197779 -0.005921
8 1 0 -0.720325 -0.862419 1.971162
9 1 0 -1.242743 1.513602 1.435071
10 1 0 0.240990 2.800989 -0.145240
11 1 0 2.360938 1.784769 -0.837330
12 1 0 1.279539 -1.982977 0.953481
13 6 0 3.271364 -0.740115 -0.447174
14 1 0 3.342118 -0.742365 -1.539881
15 1 0 4.091414 -0.121922 -0.068164
16 1 0 3.421279 -1.763244 -0.095591
------
II3X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.219692 1.352956 -0.291588
2 6 0 0.012592 1.834042 0.025051
3 6 0 0.995647 1.008555 0.720804
4 6 0 0.584660 -0.360130 1.122221
5 6 0 -0.770866 -0.795917 0.809311
6 6 0 -1.603713 0.019296 0.108323
7 34 0 1.957124 -0.400078 -0.394514
8 17 0 -3.208829 -0.501661 -0.292733
9 1 0 1.042750 -0.782580 2.012335
10 1 0 -1.099335 -1.779561 1.132113
11 1 0 -1.940448 1.969968 -0.819191
12 1 0 0.288909 2.850433 -0.244046
13 1 0 1.724228 1.519834 1.344016
------
II3X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.838651 -0.434765 -0.401056
2 6 0 -0.918336 1.013757 0.690101
3 6 0 0.063885 1.835471 -0.014142
4 6 0 1.300623 1.360763 -0.318935
5 6 0 -0.496569 -0.340462 1.133535
6 6 0 0.860324 -0.771031 0.828928
7 6 0 1.703728 0.033642 0.111741
8 6 0 3.031099 -0.415098 -0.192393
9 7 0 4.124334 -0.768969 -0.450049
10 1 0 -0.957455 -0.748480 2.028736
11 1 0 -1.659201 1.530442 1.294242
12 1 0 -0.221267 2.844469 -0.300893
13 1 0 2.017292 1.978800 -0.851658
14 1 0 1.195904 -1.742715 1.182826
------
II3X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.680057 -0.242333 -0.364202
2 6 0 -0.495571 0.935725 0.805159
3 6 0 0.530455 1.719882 0.121710
4 6 0 1.681656 1.142153 -0.314706
5 6 0 -0.222329 -0.503521 1.049364
6 6 0 1.059385 -1.048470 0.617036
7 6 0 1.924607 -0.251989 -0.055321
8 9 0 3.105201 -0.737048 -0.483456
9 1 0 1.308863 -2.085873 0.817331
10 1 0 -0.675714 -0.955219 1.927145
11 1 0 -1.124622 1.458146 1.520593
12 1 0 0.351522 2.780080 -0.037049
13 1 0 2.445862 1.712940 -0.833513
------
II3X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.224617 -0.677692 -0.406935
2 6 0 -1.653484 1.165357 -0.287380
3 6 0 -0.482967 1.727601 0.110339
4 6 0 0.539682 0.940986 0.792258
5 6 0 0.229176 -0.479122 1.066624
6 6 0 -1.061840 -1.003207 0.660478
7 6 0 -1.954028 -0.232076 -0.033585
8 34 0 1.701317 -0.266614 -0.375645
9 1 0 1.186107 1.465580 1.490451
10 1 0 -0.291052 2.782739 -0.068608
11 1 0 -2.406582 1.776344 -0.781464
12 1 0 -1.289155 -2.043851 0.883301
13 1 0 0.698857 -0.931571 1.935657
14 1 0 -3.314488 -1.683656 -0.419827
15 1 0 -3.555369 -0.274086 -1.271429
------
II3X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.744214 -0.861191 -0.161595
2 6 0 -1.305618 1.141324 -0.119279
3 6 0 -0.115101 1.710115 0.222892
4 6 0 0.961318 0.931347 0.818773
5 6 0 0.691485 -0.500131 1.089145
6 6 0 -0.622785 -1.026153 0.781324
7 6 0 -1.566204 -0.254891 0.160032
8 34 0 2.036639 -0.247045 -0.462320
9 6 0 -3.851948 -0.027634 -0.478121
10 1 0 1.230934 -0.964683 1.909608
11 1 0 1.657571 1.453519 1.469017
12 1 0 0.054384 2.768297 0.038392
13 1 0 -2.064962 1.760372 -0.584072
14 1 0 -0.859679 -2.060870 1.012139
15 1 0 -4.700442 -0.702351 -0.572653
16 1 0 -4.050413 0.695817 0.318404
17 1 0 -3.706275 0.495102 -1.427792
------
I4X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.697481 -0.157578 -0.200464
2 6 0 -0.882232 0.220853 0.260827
3 6 0 -0.404324 1.468642 -0.007644
4 6 0 0.903682 1.970101 0.370210
5 6 0 2.082459 1.309448 0.308258
6 34 0 2.230373 -0.455927 -0.415413
7 6 0 1.056012 -1.224508 0.881402
8 6 0 -0.234498 -0.842825 1.008093
9 1 0 1.468610 -1.991300 1.533169
10 1 0 3.001040 1.771963 0.660544
11 1 0 0.931245 3.001671 0.726014
12 1 0 -1.094516 2.187671 -0.445087
13 1 0 -0.853807 -1.363515 1.738769
------
I4X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.377597 -0.097666 -0.144014
2 6 0 -0.947976 0.205808 0.220996
3 6 0 -0.461772 1.458304 -0.005589
4 6 0 0.830630 1.969821 0.408586
5 6 0 2.018670 1.325699 0.358063
6 34 0 2.209659 -0.423501 -0.392400
7 6 0 1.006706 -1.225606 0.860219
8 6 0 -0.291185 -0.866553 0.956611
9 9 0 -2.982159 0.898750 -0.806180
10 9 0 -2.453390 -1.196259 -0.913773
11 9 0 -3.109712 -0.343520 0.962980
12 1 0 1.413287 -2.004190 1.501064
13 1 0 2.923456 1.798771 0.731766
14 1 0 0.837598 2.995054 0.782066
15 1 0 -1.143435 2.183246 -0.444604
16 1 0 -0.916802 -1.423429 1.654840
------
I4X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.470953 -0.322923 -0.351108
2 6 0 1.041143 1.372089 0.424388
3 6 0 -0.210808 1.882535 0.389692
4 6 0 -1.403079 1.253093 -0.148499
5 6 0 0.258907 -1.283407 0.773935
6 6 0 -1.071663 -1.047975 0.768272
7 6 0 -1.798491 -0.047005 -0.006374
8 1 0 0.689636 -2.032829 1.434163
9 1 0 1.855809 1.916732 0.895349
10 1 0 -0.342998 2.886635 0.798215
11 1 0 -2.114293 1.930166 -0.624110
12 1 0 -1.684856 -1.686260 1.409702
13 6 0 -3.141445 -0.493080 -0.531502
14 1 0 -3.775434 -0.861614 0.282210
15 1 0 -3.666573 0.323226 -1.032410
16 1 0 -3.021073 -1.314167 -1.244925
------
I4X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.030146 1.379075 -0.068788
2 6 0 0.228772 1.938051 0.382742
3 6 0 1.442854 1.341949 0.369559
4 6 0 0.521673 -1.257404 0.824766
5 6 0 -0.792326 -0.949237 0.886087
6 6 0 -1.457666 0.102533 0.138626
7 34 0 1.723916 -0.394189 -0.383618
8 17 0 -3.080102 -0.309208 -0.366164
9 1 0 0.937366 -2.021217 1.477930
10 1 0 -1.424544 -1.524176 1.563044
11 1 0 -1.742510 2.070957 -0.514506
12 1 0 0.184249 2.960653 0.761595
13 1 0 2.315076 1.842953 0.781791
------
I4X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.631128 -0.406755 -0.396508
2 6 0 1.354416 1.330076 0.354787
3 6 0 0.143380 1.935354 0.366177
4 6 0 -1.115882 1.377230 -0.076459
5 6 0 0.433007 -1.259284 0.826732
6 6 0 -0.880893 -0.953925 0.891222
7 6 0 -1.561289 0.097758 0.140086
8 6 0 -2.910763 -0.210253 -0.256327
9 7 0 -4.012073 -0.482947 -0.571875
10 1 0 0.852948 -2.022787 1.477270
11 1 0 2.230210 1.834409 0.756015
12 1 0 0.106115 2.963129 0.730969
13 1 0 -1.826607 2.072614 -0.522355
14 1 0 -1.508374 -1.538792 1.565192
------
I4X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.466343 -0.273337 -0.324194
2 6 0 0.942404 1.390841 0.462461
3 6 0 -0.320545 1.867569 0.382710
4 6 0 -1.481308 1.205990 -0.176137
5 6 0 0.254396 -1.328495 0.710705
6 6 0 -1.084773 -1.154533 0.664645
7 6 0 -1.783410 -0.112204 -0.056010
8 9 0 -2.994025 -0.513987 -0.514235
9 1 0 -1.722017 -1.840332 1.223205
10 1 0 0.686923 -2.096163 1.347845
11 1 0 1.719061 1.950961 0.976321
12 1 0 -0.497293 2.862754 0.793685
13 1 0 -2.256675 1.827114 -0.620593
------
I4X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 3.074224 -0.508502 -0.439612
2 6 0 1.429054 1.237535 -0.162348
3 6 0 0.253506 1.872898 0.391055
4 6 0 -1.005780 1.377753 0.438007
5 6 0 -0.254901 -1.294506 0.756242
6 6 0 1.077219 -1.074254 0.746920
7 6 0 1.801928 -0.075474 -0.035183
8 34 0 -1.461977 -0.305473 -0.346431
9 1 0 -1.806884 1.921211 0.932082
10 1 0 0.397439 2.875208 0.800659
11 1 0 2.159834 1.907765 -0.619574
12 1 0 1.702169 -1.694443 1.391931
13 1 0 -0.687470 -2.031555 1.429149
14 1 0 3.069845 -1.438328 -0.834352
15 1 0 3.546571 0.142030 -1.052107
------
I4X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 2.632659 -0.753016 -0.081204
2 6 0 1.162146 1.152193 0.111674
3 6 0 -0.048615 1.823764 0.544263
4 6 0 -1.326583 1.397236 0.431304
5 6 0 -0.748679 -1.329783 0.729308
6 6 0 0.583627 -1.180835 0.876673
7 6 0 1.434796 -0.183564 0.235373
8 34 0 -1.783444 -0.237364 -0.448586
9 6 0 3.633538 0.089800 -0.632281
10 1 0 -1.283962 -2.087135 1.297358
11 1 0 -2.148571 1.975434 0.844974
12 1 0 0.097313 2.802391 1.006498
13 1 0 1.955932 1.810401 -0.229092
14 1 0 1.114151 -1.878543 1.525112
15 1 0 4.476268 -0.563439 -0.847767
16 1 0 3.284971 0.561618 -1.555958
17 1 0 3.938341 0.860922 0.082541
------
TS, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 2.917770 -0.141032 -0.000232
2 6 0 1.020303 0.121253 0.000232
3 6 0 0.601729 1.410788 0.000966
4 6 0 -0.744808 1.984905 0.000340
5 6 0 -1.977065 1.441338 -0.000477
6 34 0 -2.604852 -0.358496 -0.000086
7 6 0 -1.026822 -1.420309 0.000171
8 6 0 0.294742 -1.157288 0.000531
9 1 0 -1.314946 -2.470187 0.000435
10 1 0 -2.831423 2.115251 -0.001729
11 1 0 -0.741373 3.074411 -0.000391
12 1 0 1.389920 2.158825 0.001179
13 1 0 0.932387 -2.037416 0.000943
------
TS, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.571275 -0.093185 -0.000097
2 6 0 1.080457 0.136997 -0.000190
3 6 0 0.648432 1.420747 -0.000255
4 6 0 -0.694574 2.000613 -0.000096
5 6 0 -1.923591 1.448301 0.000031
6 34 0 -2.550022 -0.347746 0.000020
7 6 0 -0.970454 -1.412763 0.000049
8 6 0 0.346715 -1.138660 -0.000134
9 9 0 3.300680 1.030590 0.000049
10 9 0 2.942211 -0.806454 1.082155
11 9 0 2.942674 -0.807137 -1.081779
12 1 0 -1.259521 -2.462075 0.000194
13 1 0 -2.779983 2.120340 0.000163
14 1 0 -0.695229 3.089653 -0.000341
15 1 0 1.433138 2.171262 -0.000257
16 1 0 0.982692 -2.021120 -0.000125
------
TS, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.707255 -0.261632 -0.000045
2 6 0 0.930741 1.478921 0.000168
3 6 0 -0.344083 1.913690 0.000135
4 6 0 -1.636381 1.223966 -0.000482
5 6 0 0.220743 -1.451214 0.000169
6 6 0 -1.115687 -1.281265 -0.000041
7 6 0 -1.984282 -0.088825 -0.000139
8 1 0 0.595982 -2.473362 0.000107
9 1 0 1.725101 2.222728 0.000642
10 1 0 -0.435769 3.000037 0.000527
11 1 0 -2.476390 1.917437 -0.000674
12 1 0 -1.670454 -2.220597 -0.000333
13 6 0 -3.452795 -0.445460 0.000203
14 1 0 -3.703981 -1.045447 0.881911
15 1 0 -4.086399 0.443261 -0.000658
16 1 0 -3.704287 -1.047437 -0.880060
------
TS, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.067880 1.331336 -0.253426
2 6 0 0.123917 1.884395 0.229284
3 6 0 1.273129 1.166729 0.554889
4 6 0 0.623441 -0.805591 1.041041
5 6 0 -0.760359 -0.838211 0.894857
6 6 0 -1.471242 0.022435 0.048578
7 34 0 1.785985 -0.399393 -0.421001
8 17 0 -3.126677 -0.400294 -0.309322
9 1 0 1.095399 -1.251344 1.914090
10 1 0 -1.331238 -1.475279 1.569536
11 1 0 -1.824743 1.996169 -0.661891
12 1 0 0.123947 2.948973 0.466459
13 1 0 2.040616 1.599285 1.192982
------
TS, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.911990 -0.320340 0.000257
2 6 0 -1.216028 1.449876 0.000083
3 6 0 0.033321 1.957580 -0.000188
4 6 0 1.349966 1.328796 -0.000573
5 6 0 -0.377845 -1.450124 -0.000456
6 6 0 0.949936 -1.232135 -0.000655
7 6 0 1.732423 0.019533 -0.000424
8 6 0 3.154915 -0.207010 -0.000263
9 7 0 4.313676 -0.418378 0.001244
10 1 0 -0.708396 -2.487195 -0.000797
11 1 0 -2.047045 2.153188 0.000303
12 1 0 0.073366 3.045866 -0.000161
13 1 0 2.172413 2.042016 -0.000683
14 1 0 1.561441 -2.132776 -0.001249
------
TS, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.518877 -0.264780 -0.380479
2 6 0 -0.769915 1.172291 0.641429
3 6 0 0.427473 1.788514 0.278335
4 6 0 1.520765 1.144698 -0.309873
5 6 0 -0.309559 -0.882648 0.965371
6 6 0 1.048536 -1.060318 0.710564
7 6 0 1.785321 -0.214023 -0.118556
8 9 0 3.015341 -0.640133 -0.491164
9 1 0 1.601938 -1.801289 1.286044
10 1 0 -0.768731 -1.331981 1.842901
11 1 0 -1.442781 1.641181 1.355744
12 1 0 0.554842 2.829658 0.575667
13 1 0 2.342736 1.735090 -0.707228
------
TS, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 3.340276 -0.484335 -0.116969
2 6 0 1.660098 1.213991 0.009120
3 6 0 0.375810 1.903761 0.017368
4 6 0 -0.905537 1.487824 0.021196
5 6 0 -0.217171 -1.447414 0.028752
6 6 0 1.119861 -1.296938 0.029974
7 6 0 1.992902 -0.106352 0.007171
8 34 0 -1.690814 -0.251688 -0.014208
9 1 0 -1.693114 2.237245 0.044433
10 1 0 0.476958 2.989312 0.042064
11 1 0 2.510312 1.896181 0.005163
12 1 0 1.670727 -2.237655 0.017005
13 1 0 -0.598724 -2.467102 0.042329
14 1 0 3.594043 -1.278173 0.454711
15 1 0 3.989756 0.278706 0.014669
------
TS, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 8 0 -2.655114 -0.817178 -0.070399
2 6 0 -1.185300 1.132047 -0.059624
3 6 0 -0.026100 1.779014 0.389348
4 6 0 1.210356 1.172111 0.602072
5 6 0 0.802530 -0.841497 1.009914
6 6 0 -0.571605 -1.030830 0.932476
7 6 0 -1.441123 -0.234784 0.163536
8 34 0 1.836211 -0.268399 -0.500667
9 6 0 -3.695040 0.003160 -0.579697
10 1 0 1.375221 -1.275857 1.826364
11 1 0 1.969534 1.655304 1.212874
12 1 0 -0.119487 2.820855 0.698804
13 1 0 -2.012215 1.766234 -0.362084
14 1 0 -1.038485 -1.757538 1.596351
15 1 0 -4.541517 -0.664249 -0.728453
16 1 0 -3.971675 0.789387 0.130443
17 1 0 -3.413942 0.453530 -1.536560
------
Position 3
II2X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.379961 -0.344213 0.022433
2 6 0 -0.715090 0.543233 0.103745
3 6 0 0.347581 -0.138497 0.837316
4 34 0 1.727795 -1.096531 -0.292277
5 6 0 1.661465 0.553920 0.918363
6 6 0 1.793736 1.858206 0.281666
7 6 0 0.757198 2.405036 -0.413547
8 6 0 -0.519239 1.740100 -0.516459
9 1 0 0.045513 -0.768984 1.669255
10 1 0 2.267693 0.360118 1.799279
11 1 0 2.740234 2.384319 0.373933
12 1 0 0.876379 3.374733 -0.889490
13 1 0 -1.330091 2.207360 -1.067216
------
II2X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -1.930682 -1.445639 -0.590689
2 6 0 -0.791561 0.489884 0.079607
3 6 0 -0.637419 1.700058 -0.521992
4 6 0 0.603895 2.427887 -0.404910
5 6 0 1.648310 1.927419 0.310622
6 6 0 1.572434 0.610651 0.937128
7 6 0 0.300586 -0.147615 0.816462
8 34 0 1.763978 -1.003551 -0.292804
9 6 0 -2.083732 -0.262086 0.025476
10 9 0 -2.534855 -0.523804 1.270039
11 9 0 -3.048551 0.409728 -0.618425
12 1 0 -1.465019 2.137693 -1.071193
13 1 0 0.684166 3.406725 -0.868815
14 1 0 2.564501 2.500386 0.429514
15 1 0 2.168655 0.445639 1.830305
16 1 0 0.024146 -0.809482 1.632840
------
II2X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 -2.561933 -1.003378 0.046548
2 6 0 -0.308666 2.318269 -0.416906
3 6 0 0.832268 2.041663 0.274729
4 6 0 1.022475 0.745883 0.914653
5 6 0 -0.084138 -0.243007 0.840312
6 6 0 -1.281634 0.156130 0.108583
7 6 0 -1.384930 1.362882 -0.512051
8 34 0 1.483601 -0.843961 -0.291774
9 1 0 -0.430446 3.286420 -0.895043
10 1 0 1.623840 2.781241 0.360458
11 1 0 1.660541 0.707450 1.793410
12 1 0 -0.226756 -0.925847 1.673662
13 1 0 -2.289015 1.611923 -1.059402
------
II2X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.399658 -1.452822 0.045501
2 6 0 -2.488204 -0.706497 0.064572
3 34 0 1.387386 -0.900118 -0.293325
4 6 0 -0.293716 2.308543 -0.418283
5 6 0 0.825460 1.985344 0.289303
6 6 0 0.965605 0.680533 0.927584
7 6 0 -1.405999 1.399020 -0.512557
8 6 0 -1.365661 0.178669 0.105831
9 6 0 -0.171287 -0.272026 0.833666
10 1 0 -0.372608 3.282894 -0.891959
11 1 0 1.640850 2.697115 0.391330
12 1 0 1.594417 0.620179 1.811641
13 1 0 -2.300118 1.692809 -1.056062
14 1 0 -0.333231 -0.960764 1.658897
------
II2X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -1.762103 -2.028203 0.092596
2 34 0 1.538792 -0.223824 -0.289855
3 6 0 -1.621501 1.593236 -0.420962
4 6 0 -0.494790 1.933503 0.264771
5 6 0 0.328826 0.914718 0.907362
6 6 0 -0.125967 -0.497261 0.839223
7 6 0 -1.356318 -0.748151 0.107817
8 6 0 -2.074094 0.224456 -0.503967
9 1 0 -2.215839 2.366088 -0.900257
10 1 0 -0.181756 2.971174 0.339008
11 1 0 0.897318 1.206619 1.785998
12 1 0 0.085494 -1.166170 1.669392
13 1 0 -2.982151 -0.036883 -1.037904
------
II2X, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.419050 -0.000003 -0.290091
2 6 0 -2.140035 -0.722588 -0.445892
3 6 0 -1.175219 -1.425165 0.209711
4 6 0 -0.077212 -0.742306 0.887109
5 6 0 -0.077178 0.742220 0.887191
6 6 0 -1.175116 1.425172 0.209760
7 6 0 -2.139972 0.722681 -0.445878
8 1 0 -2.945045 -1.251479 -0.949125
9 1 0 -1.199949 -2.511590 0.237024
10 1 0 0.375169 -1.245111 1.737568
11 1 0 0.375170 1.244937 1.737719
12 1 0 -1.199771 2.511599 0.237087
13 1 0 -2.944890 1.251654 -0.949172
------
II2X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.335941 -0.889657 -0.217118
2 6 0 -0.435795 2.213583 -0.430203
3 6 0 0.774247 2.060677 0.175809
4 6 0 1.106193 0.814887 0.853090
5 6 0 0.073205 -0.245050 0.906308
6 6 0 -1.209572 0.009301 0.249558
7 6 0 -1.450455 1.187775 -0.402086
8 34 0 1.589520 -0.805813 -0.313979
9 8 0 -2.061171 -1.029194 0.398956
10 1 0 0.029613 -0.899365 1.773181
11 1 0 1.812514 0.857372 1.677720
12 1 0 1.514900 2.855038 0.153119
13 1 0 -0.664845 3.146323 -0.939831
14 1 0 -2.396562 1.378178 -0.895322
15 1 0 -3.870323 -1.810973 0.002551
16 1 0 -3.879224 -0.035927 0.199344
17 1 0 -3.231671 -0.768562 -1.299262
------
II2X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.510576 -0.343753 -0.290332
2 6 0 -0.430680 0.932048 0.903090
3 6 0 0.287133 2.018220 0.249431
4 6 0 1.446307 1.775621 -0.423969
5 6 0 2.011181 0.449843 -0.491812
6 6 0 1.426959 -0.614680 0.131977
7 6 0 0.170675 -0.420501 0.860487
8 6 0 1.974822 -2.008247 0.078220
9 1 0 -0.015424 -1.083136 1.703707
10 1 0 -1.042920 1.181567 1.765577
11 1 0 -0.123609 3.022638 0.311602
12 1 0 1.970050 2.596418 -0.907562
13 1 0 2.937817 0.301389 -1.042577
14 1 0 2.926967 -2.044847 -0.455497
15 1 0 2.125744 -2.413658 1.084563
16 1 0 1.262562 -2.666584 -0.433060
------
II2X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -1.722116 -2.086206 0.182049
2 6 0 -1.346830 -0.749782 0.124511
3 6 0 -2.069554 0.241985 -0.484292
4 6 0 -1.641957 1.611445 -0.419006
5 6 0 -0.501143 1.985528 0.230354
6 6 0 0.329624 0.986352 0.877494
7 34 0 1.529509 -0.233188 -0.291589
8 6 0 -0.130443 -0.418062 0.869826
9 1 0 -2.446557 -2.339336 -0.475300
10 1 0 -0.935429 -2.720006 0.125923
11 1 0 0.084313 -1.038972 1.737153
12 1 0 0.932832 1.300015 1.724963
13 1 0 -0.193302 3.026377 0.270216
14 1 0 -2.256818 2.369269 -0.898906
15 1 0 -2.971714 -0.010294 -1.037681
------
I3X, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.611644 -0.202988 0.140006
2 6 0 -0.739134 0.022533 -0.198119
3 6 0 0.097444 -0.969750 0.179081
4 34 0 1.964776 -0.863135 -0.208582
5 6 0 2.236318 0.702510 0.859934
6 6 0 1.607393 1.870359 0.594410
7 6 0 0.624287 2.109354 -0.446990
8 6 0 -0.405495 1.295621 -0.814407
9 1 0 -0.262161 -1.850261 0.703368
10 1 0 2.934914 0.618255 1.688786
11 1 0 1.873446 2.729566 1.212396
12 1 0 0.654772 3.092453 -0.916151
13 1 0 -1.120694 1.677409 -1.540272
------
I3X, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.551663 -1.392533 0.631474
2 6 0 -0.799920 0.014211 -0.158612
3 6 0 -0.485382 1.292038 -0.783096
4 6 0 0.552658 2.113223 -0.463334
5 6 0 1.561781 1.891727 0.557869
6 6 0 2.198428 0.730887 0.827715
7 6 0 0.070058 -0.965914 0.178148
8 34 0 1.932540 -0.851154 -0.218590
9 6 0 -2.270688 -0.193419 0.103208
10 9 0 -2.751670 0.738439 0.944787
11 9 0 -2.970525 -0.086769 -1.043851
12 1 0 -1.225437 1.673250 -1.484115
13 1 0 0.561567 3.093040 -0.939647
14 1 0 1.829777 2.757941 1.165289
15 1 0 2.902929 0.654564 1.652041
16 1 0 -0.272078 -1.868319 0.675430
------
I3X, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 -2.961396 -0.464014 0.262797
2 6 0 -0.093931 2.059379 -0.446421
3 6 0 0.950075 1.917419 0.553851
4 6 0 1.679122 0.808035 0.810903
5 6 0 -0.350989 -1.037117 0.241519
6 6 0 -1.283049 -0.122352 -0.106700
7 6 0 -1.074782 1.164428 -0.749308
8 34 0 1.483404 -0.794815 -0.219257
9 1 0 -0.160157 3.032467 -0.932136
10 1 0 1.172475 2.806668 1.145969
11 1 0 2.416679 0.794260 1.609557
12 1 0 -0.626263 -1.937631 0.782909
13 1 0 -1.853437 1.477435 -1.442162
------
I3X, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.889825 -0.665571 0.407859
2 6 0 -2.758900 -0.423769 0.184524
3 34 0 1.396167 -0.812733 -0.211777
4 6 0 -0.163277 2.064721 -0.438350
5 6 0 0.870482 1.905105 0.569135
6 6 0 1.577670 0.783864 0.832294
7 6 0 -1.156405 1.183240 -0.742292
8 6 0 -1.382628 -0.111847 -0.106091
9 6 0 -0.443794 -1.041830 0.222899
10 1 0 -0.221355 3.042743 -0.914838
11 1 0 1.094716 2.786692 1.172074
12 1 0 2.293417 0.750010 1.649829
13 1 0 -1.934434 1.513410 -1.428789
14 1 0 -0.732118 -1.957838 0.734399
------
I3X, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.713832 -1.068802 0.397148
2 34 0 1.306224 -0.584440 -0.234600
3 6 0 -0.886691 1.855677 -0.431689
4 6 0 0.246385 1.989972 0.470163
5 6 0 1.217017 1.080027 0.709823
6 6 0 -0.395869 -1.199513 0.351083
7 6 0 -1.521704 -0.522190 0.047965
8 6 0 -1.669170 0.757492 -0.617503
9 1 0 -1.210124 2.770861 -0.926043
10 1 0 0.313070 2.937038 1.008194
11 1 0 1.995824 1.275518 1.442860
12 1 0 -0.455827 -2.124229 0.917502
13 1 0 -2.569873 0.862190 -1.219509
------
I3X, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.227750 -0.000001 -0.254188
2 6 0 -1.985605 0.682409 -0.397163
3 6 0 -1.108143 1.555956 0.360526
4 6 0 0.218977 1.400163 0.571445
5 6 0 0.218975 -1.400159 0.571454
6 6 0 -1.108143 -1.555956 0.360524
7 6 0 -1.985600 -0.682410 -0.397172
8 1 0 -2.810635 1.171024 -0.914884
9 1 0 -1.578537 2.431552 0.812278
10 1 0 0.766040 2.084958 1.214952
11 1 0 0.766037 -2.084943 1.214972
12 1 0 -1.578542 -2.431547 0.812282
13 1 0 -2.810627 -1.171024 -0.914901
------
I3X, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.363330 -0.178963 0.650813
2 6 0 -0.356241 1.916143 -0.590767
3 6 0 0.618442 1.971520 0.487189
4 6 0 1.491937 1.001439 0.840698
5 6 0 -0.169320 -1.165562 0.185346
6 6 0 -1.219553 -0.432572 -0.257380
7 6 0 -1.157272 0.864858 -0.918943
8 34 0 1.633374 -0.642327 -0.133418
9 8 0 -2.477531 -0.983112 -0.129274
10 1 0 -0.355026 -2.101159 0.706171
11 1 0 2.159642 1.133866 1.688919
12 1 0 0.653907 2.902745 1.055623
13 1 0 -0.528014 2.849979 -1.125999
14 1 0 -1.914976 1.022732 -1.686578
15 1 0 -4.305932 -0.722661 0.692768
16 1 0 -2.966231 -0.045085 1.662416
17 1 0 -3.525806 0.802410 0.195337
------
I3X, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.299331 -0.656032 -0.229024
2 6 0 1.297034 0.982657 0.758105
3 6 0 0.401419 1.964974 0.508873
4 6 0 -0.693556 1.916882 -0.444979
5 6 0 -1.535458 0.870922 -0.679594
6 6 0 -1.562946 -0.416008 0.008636
7 6 0 -0.466207 -1.151904 0.311022
8 6 0 -2.939732 -0.908549 0.395672
9 1 0 -0.554711 -2.075013 0.880500
10 1 0 2.059548 1.100296 1.524418
11 1 0 0.513564 2.894625 1.070023
12 1 0 -0.927149 2.855701 -0.947309
13 1 0 -2.374793 1.062040 -1.350269
14 1 0 -3.584065 -0.959878 -0.488585
15 1 0 -2.898353 -1.902255 0.846313
16 1 0 -3.414604 -0.224284 1.105306
------
I3X, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -2.856648 -0.949103 0.286124
2 6 0 -1.564508 -0.451748 0.035220
3 6 0 -1.568601 0.832361 -0.660701
4 6 0 -0.748076 1.893928 -0.425379
5 6 0 0.367383 1.969943 0.503726
6 6 0 1.296081 1.012092 0.731242
7 34 0 1.284619 -0.639467 -0.236431
8 6 0 -0.446139 -1.152534 0.365680
9 1 0 -3.477712 -0.265193 0.696090
10 1 0 -2.859890 -1.806151 0.821981
11 1 0 -0.510696 -2.051469 0.975894
12 1 0 2.086639 1.163362 1.463038
13 1 0 0.477526 2.910053 1.047294
14 1 0 -1.000105 2.824244 -0.934855
15 1 0 -2.413110 0.986521 -1.332394
------
TS, X=Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.558000 -0.280632 0.092077
2 6 0 -0.713774 0.157818 -0.164013
3 6 0 0.212517 -0.680269 0.452621
4 34 0 1.970116 -0.872358 -0.270468
5 6 0 1.882359 0.569340 0.988851
6 6 0 1.552142 1.863081 0.595069
7 6 0 0.653933 2.184022 -0.432806
8 6 0 -0.430903 1.374832 -0.801247
9 1 0 -0.095449 -1.415093 1.192080
10 1 0 2.332720 0.376407 1.960432
11 1 0 1.935013 2.678134 1.210359
12 1 0 0.641317 3.207853 -0.801390
13 1 0 -1.205168 1.822041 -1.419120
------
TS, X=CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.384372 -1.538432 0.408787
2 6 0 -0.769852 0.097746 -0.176050
3 6 0 -0.518381 1.320972 -0.822447
4 6 0 0.533035 2.172096 -0.459235
5 6 0 1.429465 1.892136 0.583390
6 6 0 1.811090 0.615763 0.983978
7 6 0 0.199975 -0.694113 0.435825
8 34 0 1.966612 -0.818722 -0.275115
9 6 0 -2.215267 -0.251641 0.059173
10 9 0 -2.754786 0.492620 1.044308
11 9 0 -2.951078 -0.035555 -1.045685
12 1 0 -1.304830 1.739678 -1.445066
13 1 0 0.481304 3.194457 -0.827740
14 1 0 1.766666 2.724679 1.202098
15 1 0 2.255377 0.441627 1.961585
16 1 0 -0.071603 -1.449346 1.168532
------
TS, X=Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 -2.869874 -0.661292 0.179628
2 6 0 -0.145058 2.114678 -0.445928
3 6 0 0.815653 1.924339 0.557932
4 6 0 1.308885 0.687768 0.963613
5 6 0 -0.209254 -0.765378 0.492099
6 6 0 -1.251407 -0.056829 -0.102681
7 6 0 -1.134728 1.174081 -0.763222
8 34 0 1.536782 -0.755889 -0.276322
9 1 0 -0.291865 3.121847 -0.830660
10 1 0 1.114692 2.791792 1.147401
11 1 0 1.804566 0.568172 1.924825
12 1 0 -0.413358 -1.523523 1.244241
13 1 0 -1.981317 1.511956 -1.355412
------
TS, X=CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.773211 -0.947882 0.289978
2 6 0 -2.680639 -0.544493 0.114380
3 34 0 1.448364 -0.774914 -0.271791
4 6 0 -0.207928 2.103118 -0.435873
5 6 0 0.733434 1.896984 0.585678
6 6 0 1.225796 0.657675 0.978716
7 6 0 -1.199316 1.175133 -0.773870
8 6 0 -1.345108 -0.062276 -0.108752
9 6 0 -0.303054 -0.789592 0.478881
10 1 0 -0.345035 3.116558 -0.807232
11 1 0 1.017034 2.755426 1.195974
12 1 0 1.704269 0.523426 1.946438
13 1 0 -2.032126 1.524374 -1.380256
14 1 0 -0.515135 -1.556824 1.221176
------
TS, X=F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.460508 -1.462276 0.292791
2 34 0 1.418905 -0.420508 -0.286000
3 6 0 -1.108363 1.775654 -0.463156
4 6 0 -0.080339 1.944235 0.474528
5 6 0 0.780249 0.938426 0.908164
6 6 0 -0.203600 -0.936417 0.568638
7 6 0 -1.438756 -0.611920 0.011783
8 6 0 -1.769747 0.556867 -0.674359
9 1 0 -1.583934 2.666520 -0.867467
10 1 0 -0.031055 2.895748 1.004902
11 1 0 1.322712 1.028890 1.847043
12 1 0 -0.152497 -1.707210 1.334508
13 1 0 -2.730079 0.572756 -1.183694
------
TS, X=H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.353274 0.000000 0.000082
2 6 0 2.234394 -0.677716 0.000061
3 6 0 1.144493 -1.657751 -0.000171
4 6 0 -0.194919 -1.516367 -0.000198
5 6 0 -0.194919 1.516367 -0.000198
6 6 0 1.144492 1.657751 -0.000171
7 6 0 2.234394 0.677716 0.000061
8 1 0 3.222930 -1.133883 0.000711
9 1 0 1.481863 -2.693969 -0.000214
10 1 0 -0.802932 -2.419228 -0.000044
11 1 0 -0.802933 2.419228 -0.000044
12 1 0 1.481863 2.693969 -0.000214
13 1 0 3.222930 1.133883 0.000711
------
TS, X=OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.550221 -0.376129 0.190120
2 6 0 -0.382388 1.974078 -0.484986
3 6 0 0.608455 1.955488 0.508004
4 6 0 1.274744 0.815129 0.943677
5 6 0 -0.034115 -0.870797 0.512261
6 6 0 -1.183476 -0.335814 -0.082593
7 6 0 -1.228489 0.891718 -0.769227
8 34 0 1.689143 -0.620296 -0.255834
9 8 0 -2.311398 -1.081154 0.153104
10 1 0 -0.150259 -1.650003 1.262697
11 1 0 1.791865 0.795554 1.901150
12 1 0 0.784987 2.874881 1.067703
13 1 0 -0.668193 2.937861 -0.902761
14 1 0 -2.100052 1.105205 -1.382430
15 1 0 -4.258860 -1.050828 0.668586
16 1 0 -3.457901 0.545853 0.771092
17 1 0 -3.908331 -0.141247 -0.816071
------
TS, X=CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.348413 -0.753505 0.000086
2 6 0 1.488043 1.144216 -0.000204
3 6 0 0.570337 2.129751 0.000065
4 6 0 -0.893367 2.092751 0.000046
5 6 0 -1.785959 1.072499 0.000113
6 6 0 -1.644991 -0.396038 0.000109
7 6 0 -0.522386 -1.143734 -0.000339
8 6 0 -2.976973 -1.117480 0.000015
9 1 0 -0.630557 -2.227459 -0.000799
10 1 0 2.540564 1.422032 -0.000481
11 1 0 0.989847 3.135378 -0.000229
12 1 0 -1.345232 3.083728 -0.000227
13 1 0 -2.827264 1.394539 -0.000087
14 1 0 -3.564213 -0.838162 -0.881364
15 1 0 -2.854322 -2.202192 -0.001475
16 1 0 -3.563070 -0.840464 0.882893
------
TS, X=NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -2.604044 -1.365025 0.195419
2 6 0 -1.480466 -0.539061 -0.002049
3 6 0 -1.679107 0.659243 -0.715914
4 6 0 -0.984524 1.846502 -0.450756
5 6 0 0.039402 1.954823 0.501637
6 6 0 0.846416 0.898858 0.918227
7 34 0 1.404711 -0.486493 -0.285144
8 6 0 -0.251769 -0.898432 0.572634
9 1 0 -3.397101 -0.900143 0.613806
10 1 0 -2.399422 -2.239083 0.656044
11 1 0 -0.212338 -1.638341 1.372079
12 1 0 1.403339 0.955697 1.851836
13 1 0 0.132811 2.892942 1.049913
14 1 0 -1.405128 2.765047 -0.856421
15 1 0 -2.593739 0.728227 -1.302955
------
TSinv, X= Br
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 35 0 -2.693885 -0.229951 -0.000001
2 6 0 -0.787836 0.186804 0.000356
3 6 0 0.020754 -0.870353 -0.000162
4 34 0 1.938396 -1.037250 -0.000024
5 6 0 2.607621 0.758719 -0.000318
6 6 0 2.010149 1.952382 0.000208
7 6 0 0.597575 2.339459 -0.000065
8 6 0 -0.548535 1.637096 0.000018
9 1 0 -0.402122 -1.867848 0.000631
10 1 0 3.692944 0.715631 0.000340
11 1 0 2.692447 2.800294 0.001751
12 1 0 0.457716 3.417550 -0.001436
13 1 0 -1.458838 2.224524 -0.000636
------
TSinv, X= CF3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.575106 -1.524654 -0.000363
2 6 0 -0.855347 0.148654 0.000065
3 6 0 -0.627968 1.605197 0.000060
4 6 0 0.496447 2.339295 0.000021
5 6 0 1.919058 1.984423 0.000164
6 6 0 2.545929 0.807493 -0.000191
7 6 0 0.005118 -0.875371 -0.000347
8 34 0 1.907344 -1.006046 0.000072
9 6 0 -2.328747 -0.199534 -0.000011
10 9 0 -2.955467 0.317481 1.084327
11 9 0 -2.955845 0.318227 -1.083824
12 1 0 -1.548595 2.179447 -0.000304
13 1 0 0.333114 3.413848 -0.000206
14 1 0 2.581438 2.848298 -0.000128
15 1 0 3.631625 0.785719 -0.000670
16 1 0 -0.396465 -1.882187 -0.000947
------
TSinv, X= Cl
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 17 0 3.053339 -0.549898 0.000062
2 6 0 0.187314 2.280316 0.000052
3 6 0 -1.256956 2.036135 -0.000303
4 6 0 -1.970277 0.907781 0.000184
5 6 0 0.437269 -0.969875 0.000027
6 6 0 1.350862 -0.000906 -0.000527
7 6 0 1.255683 1.465724 -0.000039
8 34 0 -1.483799 -0.946434 0.000032
9 1 0 0.434545 3.338866 0.001415
10 1 0 -1.851245 2.947870 -0.000965
11 1 0 -3.054515 0.973016 0.000422
12 1 0 0.767221 -2.002243 -0.000143
13 1 0 2.223042 1.954475 0.000777
------
TSinv, X= CN
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -3.932886 -0.794849 0.000867
2 6 0 -2.830188 -0.447236 -0.000218
3 34 0 1.364093 -0.974224 -0.000080
4 6 0 -0.250105 2.281766 -0.000188
5 6 0 1.191834 2.013213 0.000333
6 6 0 1.889677 0.877479 0.000533
7 6 0 -1.328343 1.482315 -0.000555
8 6 0 -1.467889 0.009207 -0.000447
9 6 0 -0.534861 -0.964854 -0.000174
10 1 0 -0.479213 3.344124 -0.000026
11 1 0 1.800440 2.915680 0.000664
12 1 0 2.974626 0.920796 0.001100
13 1 0 -2.287521 1.990478 -0.000786
14 1 0 -0.878018 -1.994862 0.000013
------
TSinv, X= F
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 9 0 -2.696566 -1.349717 0.000420
2 34 0 1.409292 -0.618953 -0.000752
3 6 0 -1.183322 1.954505 -0.000713
4 6 0 0.267807 2.155168 0.000762
5 6 0 1.290084 1.294410 0.001806
6 6 0 -0.413625 -1.224643 0.002054
7 6 0 -1.570205 -0.568922 -0.000010
8 6 0 -1.940451 0.845788 -0.001353
9 1 0 -1.741266 2.887056 -0.001017
10 1 0 0.561094 3.203320 0.001647
11 1 0 2.301613 1.690336 0.003508
12 1 0 -0.452721 -2.308368 0.004536
13 1 0 -3.017291 0.981663 -0.002152
------
TSinv, X= H
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 1.356312 0.000000 -0.000516
2 6 0 -2.231944 0.672521 -0.000708
3 6 0 -1.143897 1.655646 0.000485
4 6 0 0.184799 1.524647 0.001241
5 6 0 0.184798 -1.524647 0.001240
6 6 0 -1.143898 -1.655646 0.000486
7 6 0 -2.231945 -0.672520 -0.000707
8 1 0 -3.216724 1.133547 -0.001284
9 1 0 -1.492293 2.687497 0.001267
10 1 0 0.797971 2.421260 0.002674
11 1 0 0.797970 -2.421259 0.002672
12 1 0 -1.492294 -2.687497 0.001267
13 1 0 -3.216725 -1.133546 -0.001283
------
TSinv, X= OCH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -3.477018 -0.567856 0.587046
2 6 0 -0.236368 2.258239 -0.017266
3 6 0 1.210408 2.051317 0.085551
4 6 0 1.953888 0.941603 0.110271
5 6 0 -0.376892 -0.992870 -0.224901
6 6 0 -1.330618 -0.058896 -0.279013
7 6 0 -1.266157 1.407123 -0.158539
8 34 0 1.524796 -0.925166 0.042059
9 8 0 -2.616723 -0.522869 -0.548698
10 1 0 -0.686073 -2.023006 -0.368820
11 1 0 3.033254 1.038980 0.184395
12 1 0 1.778561 2.977925 0.146573
13 1 0 -0.514687 3.308904 0.013036
14 1 0 -2.247800 1.863151 -0.250789
15 1 0 -4.448464 -0.904090 0.225873
16 1 0 -3.098677 -1.272929 1.335773
17 1 0 -3.588840 0.417718 1.054662
------
TSinv, X= CH3
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 34 0 -1.350208 -0.757216 0.000045
2 6 0 -1.490071 1.152651 -0.000156
3 6 0 -0.575507 2.125385 -0.000162
4 6 0 0.888770 2.086242 0.000124
5 6 0 1.777971 1.077618 0.000177
6 6 0 1.646588 -0.395086 0.000127
7 6 0 0.536608 -1.140947 -0.000012
8 6 0 2.985484 -1.108220 -0.000190
9 1 0 0.636823 -2.222802 -0.000225
10 1 0 -2.542527 1.421574 -0.000257
11 1 0 -0.984366 3.134480 -0.000337
12 1 0 1.332153 3.079564 0.000224
13 1 0 2.817802 1.398043 0.000116
14 1 0 3.575738 -0.830015 0.880393
15 1 0 2.875575 -2.193440 -0.001518
16 1 0 3.576811 -0.827916 -0.879383
------
TSinv, X= NH2
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 7 0 -2.874668 -1.146200 -0.140333
2 6 0 -1.636673 -0.475686 0.000331
3 6 0 -1.840315 0.990368 0.047425
4 6 0 -0.993212 2.031921 0.034596
5 6 0 0.463983 2.135348 -0.037652
6 6 0 1.419026 1.199351 -0.055465
7 34 0 1.372443 -0.702798 0.015922
8 6 0 -0.495342 -1.181154 0.024752
9 1 0 -3.594689 -0.802179 0.483659
10 1 0 -2.806727 -2.152996 -0.074842
11 1 0 -0.554342 -2.266289 0.009464
12 1 0 2.456685 1.516091 -0.114353
13 1 0 0.826943 3.160392 -0.084954
14 1 0 -1.478774 3.004640 0.071708
15 1 0 -2.894281 1.257978 0.066383
------
B3LYP
II1,6YY, Y=Me
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -0.910115 -2.553067 1.220483
2 6 0 -0.723485 -1.542454 1.597594
3 6 0 0.058834 -0.746319 0.569069
4 34 0 -1.146280 -0.000009 -0.942722
5 6 0 1.267775 -1.408830 0.057260
6 6 0 2.351966 -0.721461 -0.371804
7 6 0 0.058836 0.746332 0.569056
8 6 0 1.267780 1.408832 0.057239
9 6 0 2.351968 0.721453 -0.371813
10 6 0 -0.723489 1.542483 1.597566
11 1 0 -0.910010 2.553127 1.220483
12 1 0 1.270132 -2.496131 0.066279
13 1 0 3.230524 -1.253046 -0.726681
14 1 0 3.230528 1.253029 -0.726702
15 1 0 1.270142 2.496133 0.066246
16 1 0 -1.689473 1.090656 1.825722
17 1 0 -0.144976 1.632876 2.527949
18 1 0 -0.144914 -1.632928 2.527934
19 1 0 -1.689416 -1.090560 1.825842
------
II1,6YY, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 0.975195 0.009850 3.511677
2 6 0 0.663489 0.182785 2.485367
3 6 0 0.314753 -0.859361 1.694878
4 6 0 -0.130613 -0.692950 0.303706
5 6 0 0.645249 1.529375 1.969820
6 1 0 0.944936 2.350513 2.615006
7 6 0 0.276384 1.768762 0.689561
8 6 0 -0.154035 0.705738 -0.230597
9 34 0 1.454430 -0.358462 -0.992135
10 1 0 0.331459 -1.875039 2.083367
11 1 0 0.265703 2.784109 0.300244
12 6 0 -1.046089 -1.798539 -0.215201
13 1 0 -0.498901 -2.744385 -0.121212
14 1 0 -1.225715 -1.663918 -1.284395
15 6 0 -1.100145 1.158512 -1.339837
16 1 0 -0.566877 1.904941 -1.940728
17 1 0 -1.309488 0.325839 -2.015855
18 6 0 -2.379338 -1.911200 0.543911
19 1 0 -2.969004 -2.745680 0.148061
20 1 0 -2.221041 -2.090779 1.613002
21 1 0 -2.981386 -1.002114 0.447072
22 6 0 -2.412773 1.772705 -0.823700
23 1 0 -2.229525 2.670617 -0.223550
24 1 0 -3.051634 2.058824 -1.666734
25 1 0 -2.975647 1.069958 -0.200802
------
II1,6YY, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.753932 0.011205 0.234056
2 34 0 0.000301 -1.073697 -1.355035
3 6 0 0.753969 0.011354 0.234232
4 6 0 1.407004 -0.850235 1.232699
5 6 0 0.720321 -1.592168 2.132586
6 1 0 1.253350 -2.202428 2.856525
7 6 0 -0.720453 -1.592438 2.132306
8 1 0 -1.253540 -2.202915 2.856019
9 6 0 -1.407048 -0.850685 1.232209
10 1 0 2.492844 -0.856552 1.242916
11 1 0 -2.492894 -0.857347 1.242007
12 6 0 1.586194 1.217078 -0.240270
13 1 0 0.972406 1.786214 -0.944155
14 6 0 -1.586300 1.216896 -0.240280
15 1 0 -0.972141 1.787019 -0.943038
16 6 0 -2.850303 0.794026 -1.006072
17 1 0 -3.369931 1.679061 -1.390419
18 1 0 -2.585133 0.150149 -1.849503
19 1 0 -3.558696 0.252552 -0.367828
20 6 0 -1.953428 2.137994 0.941183
21 1 0 -2.478321 3.027787 0.575052
22 1 0 -2.615818 1.630831 1.651933
23 1 0 -1.069693 2.473062 1.493066
24 6 0 2.851079 0.794164 -1.004595
25 1 0 2.587001 0.148914 -1.847324
26 1 0 3.370220 1.679093 -1.389835
27 1 0 3.559528 0.254186 -0.365154
28 6 0 1.951741 2.139367 0.940717
29 1 0 2.612825 1.632797 1.653110
30 1 0 2.477483 3.028597 0.574433
31 1 0 1.067200 2.475330 1.490753
------
I2,7YY, Y=Me
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -1.886542 -1.637834 1.705559
2 6 0 -2.405845 -1.041711 0.944952
3 6 0 -1.453974 -0.083933 0.287337
4 34 0 -0.000001 -0.900895 -0.692785
5 6 0 -1.578206 1.255387 0.327510
6 6 0 -0.678206 2.268410 -0.203932
7 6 0 1.453974 -0.083937 0.287335
8 6 0 1.578211 1.255383 0.327510
9 6 0 0.678214 2.268408 -0.203930
10 6 0 2.405840 -1.041719 0.944953
11 1 0 1.886545 -1.637801 1.705597
12 1 0 -2.465920 1.647840 0.830096
13 1 0 -1.165535 3.185222 -0.536037
14 1 0 1.165545 3.185220 -0.536034
15 1 0 2.465928 1.647831 0.830093
16 1 0 2.819911 -1.754224 0.219607
17 1 0 3.239639 -0.514690 1.422886
18 1 0 -3.239616 -0.514677 1.422927
19 1 0 -2.819957 -1.754180 0.219594
------
I2,7YY, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 1.167145 3.492213 -0.555822
2 6 0 0.678610 2.577703 -0.219320
3 6 0 1.572710 1.569097 0.327594
4 6 0 1.445035 0.228690 0.306571
5 6 0 -0.678593 2.577712 -0.219320
6 1 0 -1.167114 3.492230 -0.555820
7 6 0 -1.572706 1.569116 0.327592
8 6 0 -1.445048 0.228709 0.306566
9 34 0 -0.000010 -0.588643 -0.691378
10 1 0 2.455050 1.966333 0.836272
11 1 0 -2.455037 1.966363 0.836277
12 6 0 -2.389010 -0.719098 1.000378
13 1 0 -3.133281 -0.137175 1.560129
14 1 0 -1.819144 -1.303439 1.736127
15 6 0 2.388991 -0.719122 1.000380
16 1 0 3.133221 -0.137204 1.560193
17 1 0 1.819104 -1.303508 1.736078
18 6 0 -3.103398 -1.689330 0.045288
19 1 0 -2.377934 -2.299072 -0.505215
20 1 0 -3.757729 -2.369247 0.601996
21 1 0 -3.714808 -1.145263 -0.683101
22 6 0 3.103442 -1.689297 0.045284
23 1 0 3.757768 -2.369217 0.601995
24 1 0 2.378017 -2.299039 -0.505272
25 1 0 3.714868 -1.145187 -0.683059
------
I2,7YY, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.446451 0.229880 0.061433
2 34 0 0.000002 -0.553114 -0.966568
3 6 0 1.446444 0.229884 0.061448
4 6 0 1.573012 1.570203 0.095303
5 6 0 0.678490 2.577851 -0.454822
6 1 0 1.166823 3.493389 -0.789141
7 6 0 -0.678506 2.577853 -0.454816
8 1 0 -1.166838 3.493396 -0.789122
9 6 0 -1.573027 1.570197 0.095297
10 1 0 2.443393 1.976275 0.613005
11 1 0 -2.443396 1.976262 0.613028
12 6 0 2.364746 -0.769638 0.739358
13 1 0 1.705588 -1.436543 1.314428
14 6 0 -2.364736 -0.769656 0.739350
15 1 0 -1.705563 -1.436621 1.314332
16 6 0 -3.371493 -0.139799 1.712301
17 1 0 -4.092855 0.498407 1.187842
18 1 0 -3.940363 -0.925753 2.221457
19 1 0 -2.871612 0.465986 2.475680
20 6 0 -3.090904 -1.645834 -0.303203
21 1 0 -2.379228 -2.148244 -0.967359
22 1 0 -3.688083 -2.419415 0.193084
23 1 0 -3.763126 -1.036819 -0.919190
24 6 0 3.090813 -1.645912 -0.303181
25 1 0 3.687972 -2.419498 0.193121
26 1 0 2.379077 -2.148320 -0.967274
27 1 0 3.763043 -1.036969 -0.919232
28 6 0 3.371596 -0.139764 1.712207
29 1 0 2.871788 0.465997 2.475653
30 1 0 3.940538 -0.925710 2.221294
31 1 0 4.092885 0.498467 1.187677
------
TS, Y=Me
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 2.812163 -1.770663 0.243782
2 6 0 2.392311 -1.055927 0.963543
3 6 0 1.455710 -0.092052 0.293420
4 34 0 0.004271 -0.894259 -0.703059
5 6 0 1.583913 1.246857 0.336120
6 6 0 0.689066 2.260929 -0.200837
7 6 0 -1.450048 -0.089698 0.286757
8 6 0 -1.569544 1.251313 0.324997
9 6 0 -0.668024 2.262750 -0.204061
10 6 0 -2.432860 -1.029047 0.950859
11 1 0 -3.437970 -0.912515 0.525209
12 1 0 2.467691 1.637362 0.847219
13 1 0 1.178623 3.177599 -0.530102
14 1 0 -1.152921 3.181100 -0.535807
15 1 0 -2.455904 1.647717 0.828789
16 1 0 -2.130897 -2.070669 0.821989
17 1 0 -2.509486 -0.832599 2.027813
18 1 0 3.222389 -0.534590 1.454145
19 1 0 1.857936 -1.648685 1.716184
------
TS, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -1.138284 3.438773 -0.813163
2 6 0 -0.675593 2.465385 -0.649549
3 6 0 -1.559035 1.326096 -0.841139
4 6 0 -1.532242 0.130223 -0.222955
5 6 0 0.664962 2.459148 -0.438125
6 1 0 1.163182 3.428802 -0.448248
7 6 0 1.560555 1.315677 -0.355703
8 6 0 1.348313 0.113573 0.214202
9 34 0 -0.280604 -0.181879 1.217873
10 1 0 -2.340960 1.470795 -1.591167
11 1 0 2.533306 1.470032 -0.829795
12 6 0 -2.442223 -1.022739 -0.561642
13 1 0 -3.191768 -0.683952 -1.288964
14 1 0 -2.990811 -1.331367 0.340141
15 6 0 2.352490 -1.024628 0.192751
16 1 0 3.181127 -0.779404 0.874101
17 1 0 1.876294 -1.917671 0.608924
18 6 0 -1.683844 -2.239901 -1.115559
19 1 0 -2.367015 -3.075075 -1.304579
20 1 0 -1.177839 -1.987971 -2.054272
21 1 0 -0.926206 -2.563300 -0.395421
22 6 0 2.920073 -1.351236 -1.197247
23 1 0 3.458290 -0.499768 -1.627277
24 1 0 3.622132 -2.190807 -1.136639
25 1 0 2.118345 -1.624783 -1.891546
------
TS, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.587626 0.266036 -0.093464
2 34 0 -0.000028 -0.834164 -0.244103
3 6 0 -1.587587 0.266123 -0.093331
4 6 0 -1.677635 1.583230 0.140241
5 6 0 -0.675306 2.620212 0.385277
6 1 0 -1.127232 3.585899 0.607035
7 6 0 0.675386 2.620168 0.385238
8 1 0 1.127397 3.585819 0.606973
9 6 0 1.677650 1.583143 0.140096
10 1 0 -2.694430 1.970935 0.168292
11 1 0 2.694466 1.970839 0.168084
12 6 0 -2.792187 -0.650694 -0.272794
13 1 0 -2.537419 -1.346173 -1.087506
14 6 0 2.792133 -0.650883 -0.272623
15 1 0 2.537188 -1.346996 -1.086735
16 6 0 4.082876 0.071648 -0.683109
17 1 0 4.860212 -0.666311 -0.910111
18 1 0 3.932327 0.693995 -1.571196
19 1 0 4.465669 0.708869 0.122463
20 6 0 3.023880 -1.497829 0.999891
21 1 0 3.824423 -2.227946 0.833816
22 1 0 3.315871 -0.851415 1.835602
23 1 0 2.120038 -2.039463 1.294739
24 6 0 -4.083068 0.072067 -0.682419
25 1 0 -3.932985 0.694469 -1.570546
26 1 0 -4.860647 -0.665764 -0.909009
27 1 0 -4.465286 0.709263 0.123446
28 6 0 -3.023637 -1.498629 0.999119
29 1 0 -3.315923 -0.852926 1.835279
30 1 0 -3.823887 -2.228943 0.832500
31 1 0 -2.119611 -2.040127 1.293641
------
TSinv, Y=Me
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 2.788553 -1.541390 -0.881396
2 6 0 2.783141 -0.886425 0.000488
3 6 0 1.571077 0.006446 0.000048
4 34 0 0.000000 -1.118364 -0.000298
5 6 0 1.670167 1.344081 0.000118
6 6 0 0.675466 2.415202 -0.000139
7 6 0 -1.571077 0.006446 0.000047
8 6 0 -1.670167 1.344081 0.000118
9 6 0 -0.675466 2.415202 -0.000139
10 6 0 -2.783141 -0.886425 0.000488
11 1 0 -2.788552 -1.541391 -0.881395
12 1 0 2.696773 1.712842 0.000439
13 1 0 1.131035 3.404116 -0.000287
14 1 0 -1.131035 3.404116 -0.000287
15 1 0 -2.696773 1.712842 0.000439
16 1 0 -2.788192 -1.540913 0.882721
17 1 0 -3.705959 -0.298297 0.000505
18 1 0 3.705959 -0.298297 0.000506
19 1 0 2.788192 -1.540914 0.882720
------
TSinv, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -1.131380 3.630712 0.441870
2 6 0 -0.675259 2.661266 0.247608
3 6 0 -1.669530 1.611022 0.031084
4 6 0 -1.574035 0.290331 -0.184849
5 6 0 0.675262 2.661266 0.247607
6 1 0 1.131384 3.630711 0.441869
7 6 0 1.669533 1.611022 0.031082
8 6 0 1.574037 0.290331 -0.184853
9 34 0 0.000000 -0.821579 -0.339196
10 1 0 -2.695368 1.981398 0.062025
11 1 0 2.695371 1.981397 0.062023
12 6 0 2.798907 -0.581955 -0.346920
13 1 0 3.671772 0.066511 -0.488859
14 1 0 2.695439 -1.182187 -1.262526
15 6 0 -2.798906 -0.581952 -0.346923
16 1 0 -3.671768 0.066517 -0.488868
17 1 0 -2.695434 -1.182186 -1.262528
18 6 0 3.051607 -1.523036 0.847085
19 1 0 2.204912 -2.195917 1.015529
20 1 0 3.943429 -2.134172 0.669753
21 1 0 3.206448 -0.945305 1.764539
22 6 0 -3.051617 -1.523031 0.847082
23 1 0 -3.943440 -2.134163 0.669745
24 1 0 -2.204926 -2.195915 1.015533
25 1 0 -3.206462 -0.945298 1.764534
------
TSinv, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.587507 0.266026 -0.093653
2 34 0 -0.000027 -0.834166 -0.244707
3 6 0 -1.587529 0.266138 -0.093582
4 6 0 -1.677489 1.583282 0.139907
5 6 0 -0.675216 2.620236 0.385233
6 1 0 -1.127177 3.585827 0.607331
7 6 0 0.675470 2.620192 0.385203
8 1 0 1.127508 3.585760 0.607244
9 6 0 1.677640 1.583149 0.139883
10 1 0 -2.694274 1.970978 0.168108
11 1 0 2.694487 1.970720 0.168052
12 6 0 -2.792243 -0.650661 -0.272439
13 1 0 -2.537708 -1.346378 -1.087015
14 6 0 2.792164 -0.650864 -0.272331
15 1 0 2.537552 -1.347024 -1.086522
16 6 0 4.083118 0.071518 -0.682374
17 1 0 4.465703 0.708785 0.123261
18 1 0 4.860460 -0.666541 -0.909023
19 1 0 3.932963 0.693793 -1.570579
20 6 0 3.023293 -1.497834 1.000292
21 1 0 2.119308 -2.039504 1.294622
22 1 0 3.823962 -2.227912 0.834656
23 1 0 3.314805 -0.851440 1.836194
24 6 0 -3.023178 -1.498301 0.999781
25 1 0 -3.823863 -2.228305 0.833892
26 1 0 -2.119178 -2.040124 1.293800
27 1 0 -3.314614 -0.852296 1.836003
28 6 0 -4.083367 0.071834 -0.681863
29 1 0 -3.933424 0.694838 -1.569596
30 1 0 -4.860590 -0.666184 -0.909052
31 1 0 -4.466000 0.708382 0.124312
------
MP2
II1,6YY, Y=Me Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -0.913050 -2.542962 1.219633
2 6 0 -0.737324 -1.528742 1.589798
3 6 0 0.043487 -0.746031 0.557236
4 34 0 -1.126899 0.000000 -0.946271
5 6 0 1.256592 -1.408728 0.071422
6 6 0 2.345959 -0.719387 -0.356953
7 6 0 0.043487 0.746039 0.557235
8 6 0 1.256595 1.408730 0.071422
9 6 0 2.345957 0.719385 -0.356960
10 6 0 -0.737327 1.528737 1.589806
11 1 0 -0.912843 2.543035 1.219754
12 1 0 1.259924 -2.497571 0.078536
13 1 0 3.227310 -1.255275 -0.700468
14 1 0 3.227310 1.255271 -0.700474
15 1 0 1.259929 2.497573 0.078519
16 1 0 -1.707391 1.077718 1.798449
17 1 0 -0.161997 1.597074 2.521350
18 1 0 -0.161886 -1.597288 2.521260
19 1 0 -1.707288 -1.077595 1.798630
------
II1,6YY, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 0.831333 -1.226419 3.312252
2 6 0 0.563352 -0.697873 2.400674
3 6 0 0.240355 -1.396156 1.280469
4 6 0 -0.133433 -0.748736 0.020740
5 6 0 0.562973 0.739871 2.388105
6 1 0 0.830692 1.284409 3.290298
7 6 0 0.239637 1.418294 1.255861
8 6 0 -0.133843 0.748750 0.007648
9 34 0 1.479799 -0.008374 -0.999497
10 1 0 0.251428 -2.485369 1.289040
11 1 0 0.250117 2.507496 1.245392
12 6 0 -1.041484 -1.580294 -0.868274
13 1 0 -0.491906 -2.493501 -1.125999
14 1 0 -1.218759 -1.059353 -1.812340
15 6 0 -1.042480 1.564111 -0.895637
16 1 0 -0.493142 2.472569 -1.170115
17 1 0 -1.220275 1.026218 -1.830055
18 6 0 -2.363595 -1.951857 -0.192353
19 1 0 -2.974960 -2.558326 -0.867651
20 1 0 -2.193642 -2.530343 0.719654
21 1 0 -2.938658 -1.063649 0.077882
22 6 0 -2.364227 1.947624 -0.225672
23 1 0 -2.193860 2.543699 0.674854
24 1 0 -2.976725 2.540518 -0.911904
25 1 0 -2.938329 1.064356 0.062219
------
II1,6YY, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.753771 0.010329 0.219181
2 34 0 0.000521 -1.055049 -1.353467
3 6 0 0.753818 0.010536 0.219561
4 6 0 1.407552 -0.839542 1.218549
5 6 0 0.717721 -1.592325 2.115582
6 1 0 1.254944 -2.201372 2.838695
7 6 0 -0.718106 -1.592955 2.114892
8 1 0 -1.255498 -2.202609 2.837365
9 6 0 -1.407717 -0.840531 1.217394
10 1 0 2.494917 -0.850888 1.229988
11 1 0 -2.495088 -0.852797 1.227754
12 6 0 1.576141 1.214167 -0.237080
13 1 0 0.964401 1.792422 -0.936098
14 6 0 -1.576284 1.214007 -0.237001
15 1 0 -0.963838 1.794048 -0.933919
16 6 0 -2.834619 0.793649 -0.997608
17 1 0 -3.357895 1.679607 -1.371891
18 1 0 -2.566903 0.158814 -1.845880
19 1 0 -3.532940 0.246181 -0.356654
20 6 0 -1.941753 2.100609 0.959176
21 1 0 -2.454213 3.004220 0.612776
22 1 0 -2.615016 1.574382 1.642724
23 1 0 -1.058511 2.405465 1.525330
24 6 0 2.836028 0.793513 -0.994970
25 1 0 2.570231 0.156297 -1.842068
26 1 0 3.358654 1.679230 -1.370727
27 1 0 3.534257 0.248536 -0.351803
28 6 0 1.938923 2.103046 0.958178
29 1 0 2.610218 1.577926 1.644514
30 1 0 2.452621 3.005753 0.611251
31 1 0 1.054334 2.409422 1.521386
------
I2,7YY, Y=Me
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -1.715386 -1.693248 1.718660
2 6 0 -2.297613 -1.094495 1.010639
3 6 0 -1.407881 -0.110818 0.312088
4 34 0 -0.000003 -0.842660 -0.769505
5 6 0 -1.556135 1.233764 0.378465
6 6 0 -0.682479 2.243174 -0.183766
7 6 0 1.407883 -0.110827 0.312084
8 6 0 1.556146 1.233754 0.378464
9 6 0 0.682495 2.243169 -0.183765
10 6 0 2.297603 -1.094511 1.010640
11 1 0 1.715379 -1.693213 1.718710
12 1 0 -2.421713 1.608215 0.931174
13 1 0 -1.170849 3.156513 -0.524265
14 1 0 1.170872 3.156505 -0.524263
15 1 0 2.421729 1.608198 0.931169
16 1 0 2.748695 -1.791520 0.296411
17 1 0 3.099102 -0.584417 1.555008
18 1 0 -3.099072 -0.584391 1.555055
19 1 0 -2.748759 -1.791455 0.296396
------
I2,7YY, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 1.171937 3.477463 -0.509520
2 6 0 0.683311 2.560569 -0.179043
3 6 0 1.551229 1.549453 0.384870
4 6 0 1.394673 0.203651 0.326809
5 6 0 -0.683331 2.560569 -0.179046
6 1 0 -1.171957 3.477463 -0.509521
7 6 0 -1.551246 1.549449 0.384864
8 6 0 -1.394677 0.203649 0.326810
9 34 0 0.000000 -0.518838 -0.781131
10 1 0 2.412780 1.921242 0.946121
11 1 0 -2.412805 1.921229 0.946110
12 6 0 -2.272978 -0.781645 1.041603
13 1 0 -2.994126 -0.232813 1.660925
14 1 0 -1.648760 -1.377846 1.719338
15 6 0 2.272991 -0.781629 1.041601
16 1 0 2.994135 -0.232782 1.660914
17 1 0 1.648790 -1.377838 1.719347
18 6 0 -3.012044 -1.716785 0.082406
19 1 0 -2.299076 -2.290833 -0.515913
20 1 0 -3.639029 -2.423918 0.633721
21 1 0 -3.651983 -1.144641 -0.595247
22 6 0 3.012062 -1.716763 0.082401
23 1 0 3.639062 -2.423887 0.633712
24 1 0 2.299095 -2.290822 -0.515907
25 1 0 3.651986 -1.144614 -0.595262
------
I2,7YY, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.394444 0.213777 0.075279
2 34 0 0.000000 -0.434185 -1.081624
3 6 0 1.394447 0.213768 0.075278
4 6 0 1.552494 1.556238 0.193576
5 6 0 0.683381 2.587190 -0.332050
6 1 0 1.171165 3.518012 -0.622943
7 6 0 -0.683358 2.587194 -0.332053
8 1 0 -1.171136 3.518019 -0.622949
9 6 0 -1.552481 1.556249 0.193572
10 1 0 2.404125 1.916413 0.772966
11 1 0 -2.404115 1.916432 0.772950
12 6 0 2.250195 -0.844116 0.726288
13 1 0 1.550683 -1.538562 1.213758
14 6 0 -2.250204 -0.844106 0.726283
15 1 0 -1.550701 -1.538567 1.213745
16 6 0 -3.203229 -0.296294 1.786568
17 1 0 -3.958390 0.356442 1.336971
18 1 0 -3.729040 -1.122124 2.275577
19 1 0 -2.667496 0.270747 2.553236
20 6 0 -3.018998 -1.636361 -0.338161
21 1 0 -2.335637 -2.084932 -1.064760
22 1 0 -3.598356 -2.441654 0.125226
23 1 0 -3.710464 -0.975764 -0.871359
24 6 0 3.018982 -1.636383 -0.338157
25 1 0 3.598308 -2.441699 0.125231
26 1 0 2.335617 -2.084928 -1.064768
27 1 0 3.710477 -0.975803 -0.871339
28 6 0 3.203224 -0.296291 1.786561
29 1 0 2.667504 0.270830 2.553179
30 1 0 3.728974 -1.122121 2.275636
31 1 0 3.958437 0.356371 1.336944
------
TS, Y=Me
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -0.000344 -0.295008 3.690742
2 6 0 -0.000019 -0.889596 2.773162
3 6 0 0.000071 0.001215 1.562164
4 34 0 0.000052 -1.114643 0.000000
5 6 0 -0.000019 1.344208 1.670063
6 6 0 -0.000106 2.412682 0.678448
7 6 0 0.000071 0.001215 -1.562164
8 6 0 -0.000019 1.344208 -1.670063
9 6 0 -0.000106 2.412682 -0.678448
10 6 0 -0.000019 -0.889596 -2.773162
11 1 0 -0.000344 -0.295008 -3.690742
12 1 0 -0.000036 1.704951 2.699808
13 1 0 -0.000255 3.404844 1.127892
14 1 0 -0.000255 3.404844 -1.127892
15 1 0 -0.000036 1.704951 -2.699808
16 1 0 0.883402 -1.538306 -2.775559
17 1 0 -0.883219 -1.538608 -2.775126
18 1 0 -0.883219 -1.538608 2.775126
19 1 0 0.883402 -1.538306 2.775559
------
TS, Y=Et
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 1 0 -1.394397 3.280367 -0.979396
2 6 0 -0.859352 2.354481 -0.766797
3 6 0 -1.606570 1.133171 -0.971854
4 6 0 -1.486915 -0.029001 -0.283613
5 6 0 0.476211 2.468225 -0.501576
6 1 0 0.891762 3.476116 -0.523369
7 6 0 1.440877 1.397327 -0.375586
8 6 0 1.276116 0.199256 0.240086
9 34 0 -0.333860 -0.083650 1.249212
10 1 0 -2.340107 1.152663 -1.782312
11 1 0 2.407580 1.583537 -0.850554
12 6 0 -2.208031 -1.299035 -0.631610
13 1 0 -2.899671 -1.099734 -1.460058
14 1 0 -2.812509 -1.623044 0.225667
15 6 0 2.326515 -0.887526 0.256054
16 1 0 3.127723 -0.598792 0.950370
17 1 0 1.877150 -1.794936 0.669366
18 6 0 -1.236128 -2.418440 -1.011014
19 1 0 -1.772959 -3.338505 -1.260644
20 1 0 -0.634100 -2.121815 -1.875064
21 1 0 -0.564270 -2.620652 -0.173859
22 6 0 2.919818 -1.191163 -1.120929
23 1 0 3.441442 -0.324570 -1.535280
24 1 0 3.638861 -2.013709 -1.056682
25 1 0 2.129478 -1.476598 -1.820364
------
TS, Y=i-Pr
Standard orientation:
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.468682 0.254299 0.042233
2 34 0 -0.000057 -0.059692 1.248899
3 6 0 1.468617 0.254266 0.042371
4 6 0 1.581970 1.459743 -0.564001
5 6 0 0.679987 2.591760 -0.470887
6 1 0 1.163740 3.568609 -0.507539
7 6 0 -0.680416 2.591820 -0.470891
8 1 0 -1.164113 3.568687 -0.507570
9 6 0 -1.582321 1.459738 -0.564078
10 1 0 2.470899 1.632240 -1.170722
11 1 0 -2.471274 1.632069 -1.170819
12 6 0 2.483004 -0.862914 -0.052133
13 1 0 2.742562 -1.134013 0.982962
14 6 0 -2.482797 -0.863135 -0.052134
15 1 0 -2.742325 -1.134171 0.982983
16 6 0 -3.773054 -0.453789 -0.760834
17 1 0 -4.492459 -1.276964 -0.716220
18 1 0 -4.230654 0.423442 -0.294924
19 1 0 -3.587567 -0.230554 -1.816360
20 6 0 -1.881077 -2.108529 -0.708488
21 1 0 -2.632894 -2.900968 -0.785084
22 1 0 -1.525210 -1.869669 -1.716052
23 1 0 -1.042095 -2.482943 -0.122790
24 6 0 3.773227 -0.453274 -0.760736
25 1 0 4.230815 0.423814 -0.294547
26 1 0 4.492656 -1.276444 -0.716415
27 1 0 3.587712 -0.229711 -1.816185
28 6 0 1.881577 -2.108409 -0.708585
29 1 0 1.525450 -1.869522 -1.716046
30 1 0 2.633662 -2.900567 -0.785436
31 1 0 1.042816 -2.483249 -0.122828
------
Table S1Dipole moments for X-benzen selenid (II2X,II3X), position 3, to their corresponding X-selenepins (I3X, I4X), position 4,transition states for tautomerization (TS), and inversions transition states (TSinv), at B3LYP/6-311G* level.
Substituent (X) / Dipole moment (Debye)Position 3 / Position 4
X-B / TS / TSinv / X-Se / X-B / TS / TSinv / X-Se
H / 2.56 / 1.49 / 0.82 / 1.63 / 2.56 / 1.49 / 0.82 / 1.63
F / 2.66 / 1.75 / 1.86 / 1.86 / 2.32 / 1.98 / 0.90 / 1.56
Cl / 2.79 / 2.10 / 2.17 / 2.00 / 2.28 / 2.36 / 1.41 / 1.88
Br / 2.69 / 1.99 / 2.01 / 1.89 / 2.21 / 2.24 / 1.27 / 1.79
CN / 4.88 / 4.44 / 4.66 / 4.03 / 4.06 / 4.76 / 4.16 / 4.09
CH3 / 2.57 / 1.63 / 1.04 / 1.90 / 2.85 / 1.49 / 1.06 / 1.77
CF3 / 3.46 / 2.68 / 2.71 / 2.34 / 2.67 / 3.07 / 2.33 / 2.46
NH2 / 2.75 / 2.84 / 1.79 / 2.95 / 3.89 / 1.75 / 2.63 / 2.23
OCH3 / 3.42 / 2.52 / 1.69 / 2.84 / 4.01 / 2.24 / 2.05 / 2.42
Table S2Equilibrium constants (Keq) for tautomerization of X-benzen selenid (II2X,II3X), position 3, to their corresponding X-selenepins (I3X, I4X), position 4, calculated at two levels of theory: B3LYP and HF (inparenthesis).
Substituent (X) / KeqPosition 3 / Position 4
H / 1.93×10-09 / (1.67×10-08) / 1.93×10-09 / (1.67×10-08)
F / 5.03×10-10 / (1.93×10-08) / 1.22×10-08 / (6.67×10-08)
Cl / 8.28×10-10 / (1.16×10-08) / 4.43×10-09 / (2.09×10-08)
Br / 2.48×10-09 / (2.17×10-08) / 5.27×10-09 / (2.43×10-08)
CN / 1.83×10-10 / (3.61×10-09) / 1.22×10-09 / (1.27×10-08)
CH3 / 4.33×10-11 / (5.96×10-10) / 3.71×10-10 / (2.67×10-09)
CF3 / 3.11×10-10 / (4.49×10-09) / 8.61×10-10 / (6.30×10-09)
NH2 / 7.19×10-13 / (1.16×10-10) / 5.52×10-10 / (4.60×10-09)
OCH3 / 7.37×10-13 / (5.61×10-11) / 6.04×10-10 / (1.51×10-07)
Table S3Dipole moments for 1,6-di-(Y)benzene selenide (II1,6YY)and 2,7-di-(Y)selenepin(I2,7YY), transition states for tautomerization (TS), and inversions transition states (TSinv), at B3LYP/6-311G* leve
Substituent (X) / Dipole momentB / TS / TSinv / Se
H / 2.56 / 1.49 / 0.82 / 1.63
Me / 2.47 / 1.52 / 0.28 / 1.46
Et / 2.47 / 1.48 / 0.26 / 1.47
i-Pr / 2.3 / 0.14 / 0.14 / 1.56
Table S4Equilibrium constants (Keq) for tautomerization of 1,6-di-(Y)benzene selenide (II1,6YY)and 2,7-di-(Y)selenepin(I2,7YY), calculated at two levels of theory: B3LYP and HF (in parentheses).
Substituent (X) / KeqH / 1.93×10-09 / (1.67×10-08)
Me / 1.13×10-06 / (1.88×10-06)
Et / 2.52×10-05 / (6.30×10-05)
i-Pr / 4.27×10-05 / (1.80×10-04)
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