Standard Orientation and Thermodynamic Results of Stationary Points, Imaginary Frequencies

Standard orientation and thermodynamic results of stationary points, imaginary frequencies of transition states

(Calculation resultsat the B3LYP/6-31G (d) level)

Coordinates (Angstroms)
CH3LiSi (in vacuum) / X / Y / Z
Si / 1.377664 / 0.241887 / -0.451405
C / 1.715189 / -0.370549 / 1.402884
H / 2.778515 / -0.644868 / 1.455821
H / 1.547637 / 0.468974 / 2.088625
H / 1.165541 / -1.216115 / 1.866236
Br / -1.139906 / 0.284961 / -0.041184
Li / 1.580925 / -1.525676 / -2.283787
Li / 0.027933 / -1.722578 / 0.261492
Zero-point correction / 0.040500
Thermal correction to energy / 0.048202
Thermal correction to enthalpy / 0.049146
Thermal correction to Gibbs Free Energy / 0.008096
Coordinates (Angstroms)
1a (in vacuum) / X / Y / Z
Si / 1.377664 / 0.241887 / -0.451405
C / 1.715189 / -0.370549 / 1.402884
H / 2.778515 / -0.644868 / 1.455821
H / 1.547637 / 0.468974 / 2.088625
H / 1.165541 / -1.216115 / 1.866236
Br / -1.139906 / 0.284961 / -0.041184
Li / 1.580925 / -1.525676 / -2.283787
Li / 0.027933 / -1.722578 / 0.261492
Zero-point correction / 0.040500
Thermal correction to energy / 0.048202
Thermal correction to enthalpy / 0.049146
Thermal correction to Gibbs Free Energy / 0.008096
Coordinates (Angstroms)
1b(in vacuum) / X / Y / Z
Li / -0.296851 / 0.901263 / -1.197414
Si / -0.498424 / 1.484069 / 1.274924
Br / 0.424304 / -1.363313 / -1.171100
Li / 0.291511 / -0.937214 / 1.162263
C / -0.869658 / 2.901657 / 2.498716
H / 0.111545 / 3.387228 / 2.651158
H / -1.541955 / 3.675725 / 2.114572
H / -1.208322 / 2.573959 / 3.487000
Zero-point correction / 0.040288
Thermal correction to energy / 0.048295
Thermal correction to enthalpy / 0.049239
Thermal correction to Gibbs Free Energy / 0.006604
Coordinates (Angstroms)
LiBr (in vacuum) / X / Y / Z
Li / 0.000000 / 0.000000 / -1.998194
Br / 0.000000 / 0.000000 / 0.171274
Zero-point correction / 0.001352
Thermal correction to energy / 0.003876
Thermal correction to enthalpy / 0.004821
Thermal correction to Gibbs Free Energy / -0.020590
Coordinates (Angstroms)
2a (in vacuum) / X / Y / Z
Si / 0.284977 / 0.865015 / -1.002612
C / -1.137716 / -0.155171 / 0.012898
Br / 2.363924 / -0.142192 / -0.080231
Li / -0.311799 / 3.215627 / -0.571823
Li / 1.308750 / 1.420047 / 1.335130
Si / -2.389489 / 1.197639 / 0.289093
H / -2.196970 / 2.322938 / -0.715774
H / -3.812802 / 0.796133 / 0.086152
H / -2.261783 / 1.832753 / 1.630642
Si / -1.759375 / -1.503655 / -1.155515
H / -2.414211 / -0.890487 / -2.343065
H / -0.635176 / -2.364776 / -1.605253
H / -2.771907 / -2.395407 / -0.503530
Si / -0.658048 / -0.860021 / 1.675501
H / 0.158745 / 0.157784 / 2.441468
H / -1.818941 / -1.149020 / 2.568958
H / 0.158231 / -2.094880 / 1.590633
Zero-point correction / 0.087964
Thermal correction to energy / 0.102028
Thermal correction to enthalpy / 0.102972
Thermal correction to Gibbs Free Energy / 0.047497
Coordinates (Angstroms)
2b (in vacuum) / X / Y / Z
Si / 0.118880 / -0.005009 / -0.086833
C / 2.091464 / 0.000677 / -0.031098
Br / -3.709197 / -0.000363 / -0.111473
Li / -1.902469 / -1.537833 / -0.155163
Li / -1.900444 / 1.534133 / -0.121834
Si / 1.828443 / -0.017475 / 1.800612
H / 0.256955 / -0.027532 / 1.793050
H / 2.215190 / -1.247311 / 2.531849
H / 2.200898 / 1.202285 / 2.555605
Si / 2.821175 / -1.580514 / -0.739702
H / 2.339496 / -2.765461 / 0.019974
H / 2.425426 / -1.742687 / -2.166978
H / 4.315387 / -1.578447 / -0.695305
Si / 2.798341 / 1.603399 / -0.714894
H / 2.326297 / 2.766806 / 0.083162
H / 4.293319 / 1.609235 / -0.701234
H / 2.373142 / 1.797233 / -2.129569
Zero-point correction / 0.087187
Thermal correction to energy / 0.101838
Thermal correction to enthalpy / 0.102782
Thermal correction to Gibbs Free Energy / 0.043241
Coordinates (Angstroms)
2c (in vacuum) / X / Y / Z
Si / -0.021716 / 0.132755 / -1.512759
C / 1.235243 / 0.013392 / 0.089924
Br / -2.411472 / -0.029533 / 0.036802
Li / -1.198249 / -1.980658 / -0.895919
Li / -1.287123 / 2.064970 / -0.549528
Si / 0.755016 / -1.237221 / 1.386413
H / -0.021291 / -2.373174 / 0.755664
H / 1.908090 / -1.902851 / 2.063226
H / -0.116646 / -0.682419 / 2.453360
Si / 2.786463 / -0.575804 / -0.795759
H / 2.817962 / -2.061679 / -0.874595
H / 2.819185 / -0.030285 / -2.186487
H / 4.035245 / -0.115118 / -0.120159
Si / 1.395603 / 1.748732 / 0.748289
H / 0.029130 / 2.373925 / 0.940908
H / 2.029030 / 1.895111 / 2.099441
H / 2.130351 / 2.638362 / -0.189227
Zero-point correction / 0.087896
Thermal correction to energy / 0.102060
Thermal correction to enthalpy / 0.103004
Thermal correction to Gibbs Free Energy / 0.047180
Coordinates (Angstroms)
2cbts (in vacuum) / X / Y / Z
Si / 0.044573 / 0.024239 / -1.233120
C / 1.478207 / -0.000080 / 0.097160
Br / -2.841626 / -0.009189 / 0.082988
Li / -1.687939 / -1.776845 / -1.092184
Li / -1.629668 / 1.850253 / -0.856838
Si / 1.308640 / -1.396419 / 1.341802
H / 1.148091 / -2.704467 / 0.645031
H / 2.483298 / -1.503187 / 2.260703
H / 0.109679 / -1.191614 / 2.203317
Si / 2.908755 / -0.335394 / -1.086430
H / 3.287539 / -1.771739 / -1.124965
H / 2.490362 / 0.065060 / -2.471173
H / 4.111383 / 0.478089 / -0.756584
Si / 1.599124 / 1.712695 / 0.860626
H / 0.269512 / 2.140404 / 1.395953
H / 2.565951 / 1.800866 / 2.002296
H / 2.019406 / 2.716755 / -0.155335
Zero-point correction / 0.087038
Thermal correction to energy / 0.101167
Thermal correction to enthalpy / 0.102111
Thermal correction to Gibbs Free Energy / 0.044271
imaginary frequency / -30.386
Coordinates (Angstroms)
H2SiLiBr(in vacuum) / X / Y / Z
Si / 1.690828 / -0.032247 / 0.000000
Li / 0.289171 / 1.970098 / 0.000000
H / 1.915495 / -0.985032 / -1.145773
H / 1.915494 / -0.985029 / 1.145775
Br / -0.810574 / -0.099679 / 0.000000
Zero-point correction / 0.017953
Thermal correction to energy / 0.022691
Thermal correction to enthalpy / 0.023636
Thermal correction to Gibbs Free Energy / -0.010336
Coordinates (Angstroms)
Me3Cl (in vacuum) / X / Y / Z
Si / -0.339960 / 0.000393 / 0.000171
Cl / 1.771102 / -0.000943 / -0.000839
C / -0.900638 / -0.980232 / -1.505082
H / -1.996382 / -1.008925 / -1.559103
H / -0.529955 / -0.531259 / -2.432763
H / -0.538655 / -2.013087 / -1.463062
C / -0.897271 / 1.794870 / -0.095904
H / -1.992795 / 1.858036 / -0.087817
H / -0.520431 / 2.373804 / 0.754071
H / -0.539251 / 2.273018 / -1.013958
C / -0.898168 / -0.813366 / 1.602253
H / -1.993791 / -0.840266 / 1.658955
H / -0.532179 / -1.843309 / 1.672185
H / -0.529387 / -0.265119 / 2.475761
Zero-point correction / 0.113423
Thermal correction to energy / 0.122091
Thermal correction to enthalpy / 0.123035
Thermal correction to Gibbs Free Energy / 0.080638
Coordinates (Angstroms)
INts (in vacuum) / X / Y / Z
Si / 0.240534 / 0.143105 / 0.190280
Li / -1.001310 / -1.085709 / 2.014306
H / 1.570709 / -0.258817 / -0.355300
H / 0.115517 / 1.603188 / -0.094595
Cl / -1.126342 / -0.589880 / -2.213384
Br / 0.830192 / 0.266581 / 2.595365
Si / -1.871013 / -1.440040 / -0.284103
C / -2.991099 / -0.416536 / 0.931305
H / -3.462513 / 0.339842 / 0.290495
H / -3.803229 / -1.035523 / 1.334605
H / -2.554656 / 0.179821 / 1.750675
C / -3.267318 / -2.404825 / -1.171788
H / -2.863460 / -3.111997 / -1.904924
H / -3.864671 / -2.973644 / -0.446288
H / -3.942507 / -1.729961 / -1.709704
C / -1.007374 / -2.956306 / 0.572658
H / -1.750139 / -3.663208 / 0.965029
H / -0.489389 / -3.469707 / -0.247764
H / -0.213967 / -2.815289 / 1.326393
Zero-point correction / 0.133171
Thermal correction to energy / 0.146683
Thermal correction to enthalpy / 0.147627
Thermal correction to Gibbs Free Energy / 0.092961
imaginary frequency / -86.2814
Coordinates (Angstroms)
INpro (in vacuum) / X / Y / Z
Si / 0.899521 / -1.212521 / -0.000487
Li / -1.794326 / 1.440108 / 0.002503
H / 0.304957 / -1.785666 / -1.228418
H / 0.304059 / -1.785976 / 1.226854
Cl / 2.925345 / -1.829970 / 0.000260
Br / -2.692563 / -0.571610 / -0.000129
Si / 0.912706 / 1.157559 / -0.000186
C / -0.007488 / 1.821688 / 1.555101
H / 0.689074 / 1.770256 / 2.400345
H / -0.285752 / 2.882969 / 1.460188
H / -0.880803 / 1.239299 / 1.885194
C / 2.652466 / 1.891868 / -0.000283
H / 3.215133 / 1.570330 / -0.883220
H / 2.614543 / 2.988114 / 0.000140
H / 3.215729 / 1.569605 / 0.882003
C / -0.007831 / 1.822965 / -1.554475
H / -0.282004 / 2.885273 / -1.459690
H / 0.686822 / 1.768030 / -2.401073
H / -0.884005 / 1.243635 / -1.882386
Zero-point correction / 0.133836
Thermal correction to energy / 0.148607
Thermal correction to enthalpy / 0.149551
Thermal correction to Gibbs Free Energy / 0.090049
Coordinates (Angstroms)
1INpre (in vacuum) / X / Y / Z
Li / 2.326212 / 0.881290 / -1.320906
Si / 0.819622 / 2.273316 / 0.143980
Br / 2.869865 / -1.038967 / 0.010220
Li / 1.596212 / 0.298188 / 1.497396
Si / -2.273330 / -0.824935 / 0.133630
Cl / -1.150033 / 0.513005 / -1.102062
C / -1.136402 / -1.356314 / 1.533072
H / -0.238665 / -1.854841 / 1.148084
H / -0.837931 / -0.480802 / 2.125354
H / -1.650253 / -2.054827 / 2.205322
C / -3.757404 / 0.142491 / 0.756903
H / -4.383564 / 0.487396 / -0.072827
H / -4.377383 / -0.485150 / 1.409829
H / -3.443261 / 1.020101 / 1.332502
C / -2.751054 / -2.260719 / -0.978354
H / -1.862132 / -2.767319 / -1.369287
H / -3.340110 / -2.997397 / -0.417533
H / -3.353188 / -1.924990 / -1.829418
C / -0.269873 / 3.851012 / 0.164971
H / 0.401962 / 4.644085 / 0.536188
H / -0.618626 / 4.170046 / -0.822258
H / -1.118514 / 3.811869 / 0.855835
Zero-point correction / 0.154776
Thermal correction to energy / 0.173408
Thermal correction to enthalpy / 0.174352
Thermal correction to Gibbs Free Energy / 0.104023
Coordinates (Angstroms)
1INts (in vacuum) / X / Y / Z
Li / -1.193985 / -0.452581 / 0.913665
Si / 0.054834 / 1.591794 / 0.150032
Br / -3.363835 / -0.415112 / 0.006227
Li / -2.279235 / 1.505988 / -0.882394
Si / 1.967444 / -0.818753 / 0.206665
Cl / 1.623256 / 0.550774 / -1.535933
C / 2.820360 / -0.102086 / 1.728874
H / 2.113071 / 0.065679 / 2.544809
H / 3.614040 / -0.786548 / 2.058778
H / 3.292611 / 0.857638 / 1.495712
C / 0.578768 / -2.085591 / 0.549110
H / -0.241194 / -2.049324 / -0.182308
H / 0.981420 / -3.105557 / 0.481805
H / 0.186906 / -1.974522 / 1.571572
C / 3.296848 / -1.839342 / -0.690957
H / 4.163777 / -1.226526 / -0.962942
H / 3.651576 / -2.644549 / -0.033049
H / 2.915185 / -2.301552 / -1.608533
C / 1.199603 / 3.059282 / 0.617888
H / 1.375763 / 3.739455 / -0.222488
H / 0.653211 / 3.633826 / 1.382043
H / 2.166790 / 2.781395 / 1.050461
Zero-point correction / 0.155059
Thermal correction to energy / 0.171293
Thermal correction to enthalpy / 0.172237
Thermal correction to Gibbs Free Energy / 0.110933
imaginary frequency / -169.695
Coordinates (Angstroms)
1INpro(in vacuum) / X / Y / Z
Li / -1.642832 / -0.756900 / 1.325435
Si / 0.560034 / 0.471232 / 0.742615
Br / -3.584370 / -0.490217 / 0.050539
Li / -1.983751 / 0.877843 / -0.966382
Si / 2.466221 / -0.667691 / -0.114600
Cl / 0.059434 / 1.757595 / -1.159773
C / 3.833910 / 0.509016 / -0.715258
H / 3.464028 / 1.172299 / -1.505342
H / 4.210096 / 1.139063 / 0.099258
H / 4.684722 / -0.053547 / -1.120865
C / 3.165263 / -1.768010 / 1.278528
H / 2.411302 / -2.468301 / 1.658964
H / 4.011659 / -2.363741 / 0.913456
H / 3.524083 / -1.172129 / 2.126376
C / 1.936401 / -1.785294 / -1.560133
H / 1.542638 / -1.190692 / -2.392989
H / 2.783617 / -2.369882 / -1.940730
H / 1.154767 / -2.493431 / -1.258084
C / 1.238038 / 1.878769 / 1.858810
H / 1.625086 / 1.430023 / 2.785195
H / 2.052501 / 2.446785 / 1.396383
H / 0.448593 / 2.582760 / 2.144598
Zero-point correction / 0.155331
Thermal correction to energy / 0.173504
Thermal correction to enthalpy / 0.174449
Thermal correction to Gibbs Free Energy / 0.106826
Coordinates (Angstroms)
2INts(in vacuum) / X / Y / Z
Li / 2.010180 / 0.302170 / 0.836318
Si / -0.159348 / -0.354813 / -0.227535
Br / 3.751003 / -1.036753 / 0.005459
Li / 1.856970 / -1.553156 / -1.318671
Si / -0.176066 / 2.622429 / 0.232590
Cl / -1.036951 / 1.520729 / -1.578657
C / -0.727280 / 4.310450 / -0.442843
H / -1.819450 / 4.391142 / -0.485178
H / -0.361963 / 5.106281 / 0.220629
H / -0.339396 / 4.504957 / -1.448723
C / -0.911145 / 2.551427 / 1.972285
H / -0.399227 / 1.823438 / 2.606531
H / -0.841956 / 3.552314 / 2.423100
H / -1.969912 / 2.277753 / 1.942696
C / 1.732880 / 2.663432 / 0.173738
H / 2.073812 / 3.679178 / -0.064318
H / 2.168870 / 2.430025 / 1.158770
H / 2.175581 / 2.013806 / -0.593059
C / -1.745103 / -1.424186 / 0.095478
Si / -2.970737 / -0.685989 / 1.322186
H / -3.432189 / 0.655290 / 0.870518
H / -4.189358 / -1.533711 / 1.486652
H / -2.347436 / -0.534142 / 2.666769
Si / -2.592972 / -1.938643 / -1.510402
H / -3.639915 / -2.974748 / -1.264439
H / -3.271610 / -0.780479 / -2.153334
H / -1.601450 / -2.495891 / -2.471900
Si / -0.923494 / -2.956902 / 0.841100
H / -0.474628 / -3.909937 / -0.211807
H / 0.277292 / -2.558326 / 1.639613
H / -1.844907 / -3.671910 / 1.767538
Zero-point correction / 0.201988
Thermal correction to energy / 0.226079
Thermal correction to enthalpy / 0.227023
Thermal correction to Gibbs Free Energy / 0.145211
imaginary frequency / -184.472
Coordinates (Angstroms)
2INpro (in vacuum) / X / Y / Z
Li / 2.010180 / 0.302170 / 0.836318
Si / -0.159348 / -0.354813 / -0.227535
Br / 3.751003 / -1.036753 / 0.005459
Li / 1.856970 / -1.553156 / -1.318671
Si / -0.176066 / 2.622429 / 0.232590
Cl / -1.036951 / 1.520729 / -1.578657
C / -0.727280 / 4.310450 / -0.442843
H / -1.819450 / 4.391142 / -0.485178
H / -0.361963 / 5.106281 / 0.220629
H / -0.339396 / 4.504957 / -1.448723
C / -0.911145 / 2.551427 / 1.972285
H / -0.399227 / 1.823438 / 2.606531
H / -0.841956 / 3.552314 / 2.423100
H / -1.969912 / 2.277753 / 1.942696
C / 1.732880 / 2.663432 / 0.173738
H / 2.073812 / 3.679178 / -0.064318
H / 2.168870 / 2.430025 / 1.158770
H / 2.175581 / 2.013806 / -0.593059
C / -1.745103 / -1.424186 / 0.095478
Si / -2.970737 / -0.685989 / 1.322186
H / -3.432189 / 0.655290 / 0.870518
H / -4.189358 / -1.533711 / 1.486652
H / -2.347436 / -0.534142 / 2.666769
Si / -2.592972 / -1.938643 / -1.510402
H / -3.639915 / -2.974748 / -1.264439
H / -3.271610 / -0.780479 / -2.153334
H / -1.601450 / -2.495891 / -2.471900
Si / -0.923494 / -2.956902 / 0.841100
H / -0.474628 / -3.909937 / -0.211807
H / 0.277292 / -2.558326 / 1.639613
H / -1.844907 / -3.671910 / 1.767538
Zero-point correction / 0.201988
Thermal correction to energy / 0.226079
Thermal correction to enthalpy / 0.227023
Thermal correction to Gibbs Free Energy / 0.145211
Coordinates (Angstroms)
silylenoid2 (in vacuum) / X / Y / Z
Si / 0.102429 / 0.480724 / -0.833629
C / -1.455261 / -0.353871 / 0.009394
Li / -0.256412 / 2.736465 / -1.948709
Si / -1.216188 / -1.046263 / 1.745551
H / -0.633672 / -0.030356 / 2.660805
H / -2.512652 / -1.490355 / 2.342350
H / -0.318658 / -2.235090 / 1.726653
Si / -2.898591 / 0.862447 / 0.022721
H / -2.900733 / 1.711951 / 1.243366
H / -2.838660 / 1.762319 / -1.168276
H / -4.208494 / 0.148787 / -0.024267
Si / -1.920326 / -1.742305 / -1.192005
H / -2.810634 / -2.736094 / -0.528669
H / -2.633159 / -1.203259 / -2.383486
H / -0.713247 / -2.469444 / -1.675551
Cl / 0.228948 / 2.574886 / 0.328678
Si / 2.196669 / -0.410698 / -0.054867
C / 2.393174 / -2.230304 / -0.583249
H / 1.697621 / -2.886419 / -0.047532
H / 2.218917 / -2.362756 / -1.657804
H / 3.413007 / -2.575391 / -0.366974
C / 3.502994 / 0.617977 / -0.985344
H / 3.449064 / 1.677319 / -0.705595
H / 4.513585 / 0.260781 / -0.747227
H / 3.370624 / 0.549671 / -2.071992
C / 2.574954 / -0.267684 / 1.804587
H / 2.410229 / 0.752421 / 2.169247
H / 1.955885 / -0.943247 / 2.404127
H / 3.627024 / -0.524669 / 1.988292
Zero-point correction / 0.198587
Thermal correction to energy / 0.220105
Thermal correction to enthalpy / 0.221049
Thermal correction to Gibbs Free Energy / 0.148198
Coordinates (Angstroms)
1a (in THF) / X / Y / Z
Li / 1.449073 / 0.370333 / -0.236769
Si / 1.392049 / 0.425050 / 1.741933
Br / 2.447365 / 0.446749 / 2.055369
Li / 0.920839 / 1.348554 / 2.099391
C / 0.926321 / -0.384517 / 2.339169
H / -1.160228 / 0.018208 / -0.332883
H / 2.315184 / -1.717026 / -1.473386
H / 0.242864 / -1.543984 / 0.813435
Zero-point correction / 0.039894
Thermal correction to energy / 0.047951
Thermal correction to enthalpy / 0.048895
Thermal correction to Gibbs Free Energy / 0.006124
Coordinates (Angstroms)
1b(in THF) / X / Y / Z
Li / -0.053685 / 0.003110 / -0.040641
Si / 0.007069 / -0.002943 / 2.553016
Br / 2.320977 / 0.003008 / -0.569363
Li / 2.507185 / 0.013995 / 1.856977
C / -1.128527 / 0.082913 / 4.095257
H / -1.251847 / 1.168143 / 4.265757
H / -2.134596 / -0.326898 / 3.953424
H / -0.693792 / -0.328957 / 5.012671
Zero-point correction / 0.039372
Thermal correction to energy / 0.047722
Thermal correction to enthalpy / 0.048666
Thermal correction to Gibbs Free Energy / 0.004999
Coordinates (Angstroms)
1c(in THF) / X / Y / Z
Li / -0.153911 / -1.161090 / -1.844901
Si / 1.457241 / -0.750290 / 0.084385
Br / 1.207359 / 0.196660 / -0.022072
Li / 0.146100 / -0.710696 / 2.059971
C / -2.443604 / 0.922817 / -0.106787
H / -3.503267 / 0.624774 / -0.026723
H / -2.263718 / 1.654192 / 0.689727
H / -2.327625 / 1.420468 / -1.076343
Zero-point correction / 0.039296
Thermal correction to energy / 0.047781
Thermal correction to enthalpy / 0.048725
Thermal correction to Gibbs Free Energy / 0.004753
Coordinates (Angstroms)
2a (in THF) / X / Y / Z
Si / 0.250069 / 0.921563 / -0.945493
C / -1.167208 / -0.163735 / 0.007772
Br / 2.392301 / -0.167059 / -0.096440
Li / -0.199813 / 3.364999 / -0.475652
Li / 1.371542 / 1.379567 / 1.406150
Si / -2.357161 / 1.207367 / 0.342948
H / -2.203993 / 2.309766 / -0.661195
H / -3.786357 / 0.794569 / 0.234045
H / -2.132896 / 1.820512 / 1.686030
Si / -1.819049 / -1.428447 / -1.196174
H / -2.458406 / -0.753617 / -2.359620
H / -0.725911 / -2.302862 / -1.694960
H / -2.860902 / -2.346931 / -0.620551
Si / -0.681789 / -0.948594 / 1.623062
H / 0.143776 / 0.032441 / 2.427529
H / -1.832207 / -1.298895 / 2.510634
H / 0.125440 / -2.185634 / 1.474560
Zero-point correction / 0.086818
Thermal correction to energy / 0.101392
Thermal correction to enthalpy / 0.102336
Thermal correction to Gibbs Free Energy / 0.045508
Coordinates (Angstroms)
2c (in THF) / X / Y / Z
Si / 0.111309 / -0.023243 / 0.006236
C / 2.099639 / 0.000833 / -0.037256
Br / -3.715962 / 0.001032 / -0.113870
Li / -1.911282 / -1.628909 / -0.128842
Li / -1.888805 / 1.606634 / -0.103458
Si / 1.913280 / -0.037924 / 1.803636
H / 0.338766 / -0.046626 / 1.848648
H / 2.325439 / -1.279112 / 2.499020
H / 2.309704 / 1.177836 / 2.551197
Si / 2.804767 / -1.557740 / -0.798279
H / 2.390935 / -2.761499 / -0.026641
H / 2.330048 / -1.725263 / -2.202646
H / 4.301129 / -1.547839 / -0.854035
Si / 2.746863 / 1.615421 / -0.731855
H / 2.302386 / 2.767862 / 0.098873
H / 4.242423 / 1.658742 / -0.801947
H / 2.253199 / 1.830431 / -2.122920
Zero-point correction / 0.085980
Thermal correction to energy / 0.100928
Thermal correction to enthalpy / 0.101872
Thermal correction to Gibbs Free Energy / 0.041462
Coordinates (Angstroms)
2c (in THF) / X / Y / Z
Si / -0.064276 / 0.106279 / -1.477725
C / 1.226391 / 0.016511 / 0.082640
Br / -2.386004 / -0.028716 / 0.044023
Li / -1.256670 / -2.099280 / -0.887261
Li / -1.359066 / 2.159204 / -0.580274
Si / 0.772281 / -1.210896 / 1.412298
H / 0.003118 / -2.361905 / 0.821121
H / 1.949033 / -1.830605 / 2.094786
H / -0.080521 / -0.627999 / 2.481405
Si / 2.757573 / -0.594486 / -0.817139
H / 2.778888 / -2.081604 / -0.890563
H / 2.784315 / -0.060622 / -2.213564
H / 4.022431 / -0.144548 / -0.163254
Si / 1.409745 / 1.763397 / 0.707531
H / 0.056103 / 2.383032 / 0.932366
H / 2.109524 / 1.921708 / 2.026199
H / 2.121578 / 2.628640 / -0.272034
Zero-point correction / 0.086818
Thermal correction to energy / 0.101392
Thermal correction to enthalpy / 0.102336
Thermal correction to Gibbs Free Energy / 0.045508

(Calculation resultsat the mp2(full)/6-31g (d) level)

Coordinates (Angstroms)
1a (in vacuum) / X / Y / Z
Li / 0.000000 / 0.000000 / 0.000000
Si / 0.000000 / 0.000000 / 1.960725
Br / 1.047594 / 0.000000 / 2.287357
Li / -0.466801 / 0.925593 / 2.312655
C / -0.495878 / -0.800696 / 2.540727
H / -2.465192 / -0.373305 / -0.064655
H / 0.996981 / -2.003039 / -1.196731
H / -1.121760 / -2.003817 / 0.989879
Zero-point correction / 0.041797
Thermal correction to energy / 0.049280
Thermal correction to enthalpy / 0.050224
Thermal correction to Gibbs Free Energy / 0.009709
Coordinates (Angstroms)
1b(in vacuum) / X / Y / Z
Li / -0.029436 / -0.000623 / 0.002527
Si / 0.008147 / -0.014376 / 2.557300
Br / 2.297111 / 0.016125 / -0.539219
Li / 2.461361 / 0.007104 / 1.843768
C / -1.119115 / 0.084882 / 4.082718
H / -1.242202 / 1.167436 / 4.249433
H / -2.120466 / -0.324263 / 3.934321
H / -0.682615 / -0.323914 / 4.996249
Zero-point correction / 0.041408
Thermal correction to energy / 0.049303
Thermal correction to enthalpy / 0.050247
Thermal correction to Gibbs Free Energy / 0.007871
Coordinates (Angstroms)
2a (in vacuum) / X / Y / Z
Si / 0.280673 / 0.928708 / -0.934344
C / -1.089317 / -0.151135 / 0.004956
Br / 2.306990 / -0.122239 / -0.076705
Li / -0.366957 / 3.252568 / -0.560434
Li / 1.233225 / 1.393299 / 1.420699
Si / -2.405578 / 1.124084 / 0.289060
H / -2.232732 / 2.287897 / -0.667587
H / -3.792008 / 0.643335 / 0.022598
H / -2.355675 / 1.691812 / 1.664217
Si / -1.625765 / -1.482747 / -1.205619
H / -2.344181 / -0.863329 / -2.350822
H / -0.443668 / -2.233060 / -1.700350
H / -2.555156 / -2.466679 / -0.566237
Si / -0.646473 / -0.896279 / 1.648340
H / 0.158350 / 0.085585 / 2.467934
H / -1.836311 / -1.191061 / 2.498196
H / 0.153818 / -2.139642 / 1.542082
Zero-point correction / 0.091194
Thermal correction to energy / 0.104765
Thermal correction to enthalpy / 0.105710
Thermal correction to Gibbs Free Energy / 0.051403
Coordinates (Angstroms)
2b (in vacuum) / X / Y / Z
Si / 0.132984 / -0.000195 / -0.116474
C / 2.083525 / 0.000076 / -0.022844
Br / -3.669489 / -0.000095 / -0.110990
Li / -1.866098 / -1.557595 / -0.186701
Li / -1.865946 / 1.557546 / -0.181797
Si / 1.747524 / -0.000484 / 1.781401
H / 0.166891 / -0.004380 / 1.696152
H / 2.082859 / -1.229585 / 2.535642
H / 2.078874 / 1.229329 / 2.536143
Si / 2.802570 / -1.586330 / -0.699477
H / 2.325433 / -2.748229 / 0.095052
H / 2.392964 / -1.772629 / -2.118155
H / 4.294893 / -1.573606 / -0.661686
Si / 2.801037 / 1.587303 / -0.699172
H / 2.326049 / 2.748326 / 0.097924
H / 4.293434 / 1.574112 / -0.665128
H / 2.388100 / 1.775563 / -2.116626
Zero-point correction / 0.090113
Thermal correction to energy / 0.104424
Thermal correction to enthalpy / 0.105368
Thermal correction to Gibbs Free Energy / 0.046218
Coordinates (Angstroms)
2c(in vacuum) / X / Y / Z
Si / -0.033094 / 0.137609 / -1.527045
C / 1.171478 / 0.016135 / 0.074515
Br / -2.338749 / -0.030359 / 0.040947
Li / -1.140177 / -2.003878 / -0.902065
Li / -1.270177 / 2.092786 / -0.562496
Si / 0.711222 / -1.225411 / 1.371024
H / -0.056946 / -2.375653 / 0.762098
H / 1.889026 / -1.873337 / 2.019305
H / -0.138653 / -0.669815 / 2.453379
Si / 2.731169 / -0.569804 / -0.776571
H / 2.765842 / -2.056067 / -0.830748
H / 2.778595 / -0.038295 / -2.170169
H / 3.958005 / -0.092810 / -0.074957
Si / 1.358347 / 1.728329 / 0.752015
H / 0.009199 / 2.390100 / 0.921909
H / 1.961658 / 1.822998 / 2.118154
H / 2.144657 / 2.601809 / -0.157452
Zero-point correction / 0.091291
Thermal correction to energy / 0.104880
Thermal correction to enthalpy / 0.105824
Thermal correction to Gibbs Free Energy / 0.051475
Coordinates (Angstroms)
2cbts (in vacuum) / X / Y / Z
Si / 0.507411 / 0.008167 / -1.614249
C / 1.359714 / -0.012674 / 0.268248
Br / -2.669115 / 0.019184 / -0.026560
Li / -1.200324 / -1.686710 / -0.855959
Li / -1.141319 / 1.713166 / -0.705265
Si / 0.905545 / -1.477657 / 1.318160
H / -0.328421 / -2.188455 / 0.842749
H / 1.956014 / -2.532409 / 1.317191
H / 0.613170 / -1.085887 / 2.722394
Si / 2.829298 / -0.253052 / -0.795526
H / 3.434403 / -1.599939 / -0.859913
H / 2.130405 / 0.043129 / -2.208232
H / 3.859140 / 0.813264 / -0.775723
Si / 1.260294 / 1.672085 / 1.035901
H / -0.137086 / 2.224576 / 0.944660
H / 1.595715 / 1.719662 / 2.488860
H / 2.126649 / 2.637715 / 0.311789
Zero-point correction / 0.090938
Thermal correction to energy / 0.103700
Thermal correction to enthalpy / 0.104645
Thermal correction to Gibbs Free Energy / 0.051815
Imaginary frequency / -77.6625