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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3104 86 A1 3018 B1 & B2 reversed
2 A1 2973 37 A1 2936  
3 A1 1417 -34 A1 1451  
4 A1 1320 -17 A1 1337  
5 A1 1018 -103 A1 1121  
6 A1 792 -221 A1 1013  
7 A1 563 -140 A1 703  
8 A1 337 -159 A1 496  
9 A1 207 -87 A1 294  
10 A2 3102 78 A2 3024  
11 A2 1418 13 A2 1405  
12 A2 928 -9 A2 937  
13 A2 195 -131 A2 326  
14 A2 136   A2   CH3 torsion
15 B1 3104 79 B1 3025 B1 & B2 reversed
16 B1 1429 1 B1 1428 B1 & B2 reversed
17 B1 1039 -230 B1 1269 B1 & B2 reversed
18 B1 881 -105 B1 986 B1 & B2 reversed
19 B1 259 -137 B1 396 B1 & B2 reversed
20 B1 157 -105 B1 262 B1 & B2 reversed
21 B2 3103 86 B2 3017 B1 & B2 reversed
22 B2 2972 36 B2 2936 B1 & B2 reversed
23 B2 1407 -31 B2 1438 B1 & B2 reversed
24 B2 1298 -24 B2 1322 B1 & B2 reversed
25 B2 932 -26 B2 958 B1 & B2 reversed
26 B2 646 -125 B2 771 B1 & B2 reversed
27 B2 298 -167 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9537

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.