Table A1. Infrared intensities (km mol-1) for the fundamental bands of the fluorochloromethanes calculated using the CCFDF/ChelpG and CCFDF/QTAIM models with those calculated directly from the MP2/6-311++G(3d,3p) electron densities and determined experimentally.

Molecule / Sym. / Frequency / Ai (exp) / Ai (ChelpG) / Ai (MP2) / Ai (QTAIM)
CH4 / th / 3019 / 68.8 / 54.8 / 54.4 / 45.9
1306 / 34.2 / 30.3 / 30.8 / 28.8
CH3F / a1 / 2930 / 31.1 / 31.8 / 32.0 / 57.0
1464 / 2.2 / 1.4 / 1.6 / 0.0
1049 / 101.7 / 104.2 / 103.7 / 86.7
e / 3006 / 49.2 / 47.0 / 46.2 / 51.6
1467 / 7.4 / 8.8 / 9.0 / 8.5
1182 / 2.2 / 2.8 / 2.7 / 4.2
CH2F2 / A1 / 2948 / 26.7 / 25.7 / 23.6 / 20.6
1508 / 0.0 / 0.5 / 0.4 / 0.4
1113 / 60.7 / 96.1 / 96.7 / 98.4
529 / 4.9 / 4.7 / 4.8 / 4.6
B1 / 3014 / 41.6 / 38.4 / 37.7 / 34.8
1178 / 4.5 / 16.6 / 16.0 / 16.3
B2 / 1435 / 10.5 / 13.2 / 12.7 / 12.6
1090 / 269.1 / 252.4 / 252.8 / 252.4
CHF3 / A1 / 3036 / 27.4 / 21.4 / 22.2 / 20.3
1117 / 129.0 / 94.2 / 93.9 / 95.6
700 / 14.0 / 12.1 / 12.1 / 11.9
e / 1372 / 90.0 / 74.1 / 75.2 / 75.0
1152 / 525.0 / 604.3 / 603.5 / 601.0
507 / 4.9 / 4.2 / 4.2 / 4.1
CF4 / th / 1281 / 1259.9 / 1215.2 / 1215.2 / 1194.9
632 / 13.7 / 10.5 / 10.5 / 10.5
CH3Cl / a1 / 2937 / 18.9 / 22.5 / 22.4 / 20.4
1355 / 7.9 / 12.4 / 12.4 / 11.7
732 / 22.1 / 23.7 / 23.7 / 24.1
e / 3039 / 9.7 / 5.7 / 5.5 / 3.8
1452 / 11.0 / 10.1 / 10.0 / 8.9
1017 / 4.1 / 4.5 / 4.5 / 4.0
CH2Cl2 / a1 / 2999 / 6.9 / 5.1 / 4.9 / 3.6
1467 / 0.6 / 0.0 / 0.0 / 0.2
717 / 8.0 / 10.0 / 10.1 / 10.6
282 / 0.6 / 0.4 / 0.4 / 0.4
B1 / 3040 / 0.0 / 0.4 / 0.6 / 1.2
898 / 1.2 / 1.3 / 1.4 / 1.0
B2 / 1268 / 26.6 / 40.2 / 41.0 / 40.5
758 / 95.0 / 124.3 / 123.9 / 123.6
CHCl3 / A1 / 3034 / 0.3 / 0.7 / 1.6 / 2.0
680 / 4.4 / 2.7 / 3.0 / 3.3
363 / 0.5 / 0.1 / 0.1 / 0.1
e / 1220 / 30.8 / 43.1 / 44.0 / 40.6
774 / 222.4 / 272.6 / 272.0 / 268.6
261 / 0.1 / 0.0 / 0.0 / 0.0
CCl4 / t / 776 / 322.0 / 408.0 / 408.1 / 400.4
314 / 20.0 / 0.4 / 0.4 / 0.4
CF3Cl / a1 / 1105 / 439.9 / 480.8 / 480.7 / 486.9
781 / 31.5 / 23.3 / 23.2 / 20.6
476 / 0.0 / 0.0 / 0.0 / 0.0
e / 1212 / 593.5 / 558.7 / 558.3 / 558.4
563 / 3.3 / 2.1 / 2.1 / 2.4
350 / 0.0 / 0.0 / 0.0 / 0.1
CF2Cl2 / a1 / 1101 / 284.3 / 279.9 / 279.5 / 274.9
667 / 12.3 / 7.7 / 7.7 / 8.2
458 / 0.2 / 0.0 / 0.0 / 0.0
262 / 2.6 / 0.2 / 0.2 / 0.1
b1 / 1159 / 183.3 / 192.9 / 192.0 / 191.5
446 / 0.1 / 0.0 / 0.0 / 0.1
b2 / 902 / 324.8 / 375.8 / 375.3 / 381.7
437 / 0.1 / 0.0 / 0.0 / 0.0
CFCl3 / a1 / 1085 / 158.0 / 163.0 / 159.8 / 160.1
535 / 1.1 / 0.6 / 0.9 / 1.2
350 / 0.3 / 0.6 / 0.4 / 0.8
e / 847 / 388.3 / 467.3 / 465.1 / 445.6
394 / 0.1 / 0.0 / 0.0 / 0.1
241 / 0.0 / 0.2 / 0.2 / 0.1

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