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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 51 A1 3018 B1 & B2 reversed
2 A1 2970 34 A1 2936  
3 A1 1415 -36 A1 1451  
4 A1 1290 -47 A1 1337  
5 A1 1096 -25 A1 1121  
6 A1 960 -53 A1 1013  
7 A1 606 -97 A1 703  
8 A1 450 -46 A1 496  
9 A1 254 -40 A1 294  
10 A2 3068 44 A2 3024  
11 A2 1402 -3 A2 1405  
12 A2 885 -52 A2 937  
13 A2 267 -59 A2 326  
14 A2 169   A2   CH3 torsion
15 B1 3072 47 B1 3025 B1 & B2 reversed
16 B1 1419 -9 B1 1428 B1 & B2 reversed
17 B1 1292 23 B1 1269 B1 & B2 reversed
18 B1 939 -47 B1 986 B1 & B2 reversed
19 B1 330 -66 B1 396 B1 & B2 reversed
20 B1 197 -65 B1 262 B1 & B2 reversed
21 B2 3068 51 B2 3017 B1 & B2 reversed
22 B2 2967 31 B2 2936 B1 & B2 reversed
23 B2 1406 -32 B2 1438 B1 & B2 reversed
24 B2 1273 -49 B2 1322 B1 & B2 reversed
25 B2 896 -62 B2 958 B1 & B2 reversed
26 B2 668 -103 B2 771 B1 & B2 reversed
27 B2 417 -48 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9945

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.