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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3059 41 A1 3018 B1 & B2 reversed
2 A1 2957 21 A1 2936  
3 A1 1420 -31 A1 1451  
4 A1 1318 -19 A1 1337  
5 A1 1066 -55 A1 1121  
6 A1 969 -44 A1 1013  
7 A1 621 -82 A1 703  
8 A1 438 -58 A1 496  
9 A1 246 -48 A1 294  
10 A2 3061 37 A2 3024  
11 A2 1413 8 A2 1405  
12 A2 905 -32 A2 937  
13 A2 267 -59 A2 326  
14 A2 161   A2   CH3 torsion
15 B1 3065 40 B1 3025 B1 & B2 reversed
16 B1 1428 0 B1 1428 B1 & B2 reversed
17 B1 1235 -34 B1 1269 B1 & B2 reversed
18 B1 957 -29 B1 986 B1 & B2 reversed
19 B1 327 -69 B1 396 B1 & B2 reversed
20 B1 195 -67 B1 262 B1 & B2 reversed
21 B2 3058 41 B2 3017 B1 & B2 reversed
22 B2 2954 18 B2 2936 B1 & B2 reversed
23 B2 1411 -27 B2 1438 B1 & B2 reversed
24 B2 1297 -25 B2 1322 B1 & B2 reversed
25 B2 913 -45 B2 958 B1 & B2 reversed
26 B2 692 -79 B2 771 B1 & B2 reversed
27 B2 411 -54 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9694

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.