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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3136 118 A1 3018 B1 & B2 reversed
2 A1 3003 67 A1 2936  
3 A1 1440 -11 A1 1451  
4 A1 1301 -36 A1 1337  
5 A1 996 -125 A1 1121  
6 A1 779 -234 A1 1013  
7 A1 490 -213 A1 703  
8 A1 330 -166 A1 496  
9 A1 198 -96 A1 294  
10 A2 3129 105 A2 3024  
11 A2 1442 37 A2 1405  
12 A2 904 -33 A2 937  
13 A2 187 -139 A2 326  
14 A2 127   A2   CH3 torsion
15 B1 3132 107 B1 3025 B1 & B2 reversed
16 B1 1452 24 B1 1428 B1 & B2 reversed
17 B1 1021 -248 B1 1269 B1 & B2 reversed
18 B1 859 -127 B1 986 B1 & B2 reversed
19 B1 254 -142 B1 396 B1 & B2 reversed
20 B1 145 -117 B1 262 B1 & B2 reversed
21 B2 3135 118 B2 3017 B1 & B2 reversed
22 B2 3000 64 B2 2936 B1 & B2 reversed
23 B2 1431 -7 B2 1438 B1 & B2 reversed
24 B2 1278 -44 B2 1322 B1 & B2 reversed
25 B2 910 -48 B2 958 B1 & B2 reversed
26 B2 560 -211 B2 771 B1 & B2 reversed
27 B2 281 -184 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9924

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.