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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/6-31G

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 2975 39 A1 2936  
3 A1 1453 2 A1 1451  
4 A1 1362 25 A1 1337  
5 A1 1048 -73 A1 1121  
6 A1 833 -180 A1 1013  
7 A1 575 -128 A1 703  
8 A1 364 -132 A1 496  
9 A1 215 -79 A1 294  
10 A2 3102 78 A2 3024  
11 A2 1453 48 A2 1405  
12 A2 958 21 A2 937  
13 A2 211 -115 A2 326  
14 A2 153   A2   CH3 torsion
15 B1 3104 79 B1 3025 B1 & B2 reversed
16 B1 1463 35 B1 1428 B1 & B2 reversed
17 B1 1068 -201 B1 1269 B1 & B2 reversed
18 B1 932 -54 B1 986 B1 & B2 reversed
19 B1 275 -121 B1 396 B1 & B2 reversed
20 B1 174 -88 B1 262 B1 & B2 reversed
21 B2 3103 86 B2 3017 B1 & B2 reversed
22 B2 2973 37 B2 2936 B1 & B2 reversed
23 B2 1444 6 B2 1438 B1 & B2 reversed
24 B2 1339 17 B2 1322 B1 & B2 reversed
25 B2 966 8 B2 958 B1 & B2 reversed
26 B2 663 -108 B2 771 B1 & B2 reversed
27 B2 319 -146 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9568

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.