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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

CID/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3051 33 A1 3018 B1 & B2 reversed
2 A1 2954 18 A1 2936  
3 A1 1435 -16 A1 1451  
4 A1 1366 29 A1 1337  
5 A1 1131 10 A1 1121  
6 A1 1009 -4 A1 1013  
7 A1 695 -8 A1 703  
8 A1 478 -18 A1 496  
9 A1 265 -29 A1 294  
10 A2 3054 30 A2 3024  
11 A2 1425 20 A2 1405  
12 A2 945 8 A2 937  
13 A2 286 -40 A2 326  
14 A2 189   A2   CH3 torsion
15 B1 3057 32 B1 3025 B1 & B2 reversed
16 B1 1440 12 B1 1428 B1 & B2 reversed
17 B1 1312 43 B1 1269 B1 & B2 reversed
18 B1 1001 15 B1 986 B1 & B2 reversed
19 B1 354 -42 B1 396 B1 & B2 reversed
20 B1 217 -45 B1 262 B1 & B2 reversed
21 B2 3050 33 B2 3017 B1 & B2 reversed
22 B2 2951 15 B2 2936 B1 & B2 reversed
23 B2 1427 -11 B2 1438 B1 & B2 reversed
24 B2 1350 28 B2 1322 B1 & B2 reversed
25 B2 957 -1 B2 958 B1 & B2 reversed
26 B2 765 -6 B2 771 B1 & B2 reversed
27 B2 445 -20 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9237

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.