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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3061 43 A1 3018 B1 & B2 reversed
2 A1 2978 42 A1 2936  
3 A1 1483 32 A1 1451  
4 A1 1366 29 A1 1337  
5 A1 1098 -23 A1 1121  
6 A1 991 -22 A1 1013  
7 A1 602 -101 A1 703  
8 A1 453 -43 A1 496  
9 A1 269 -25 A1 294  
10 A2 3063 39 A2 3024  
11 A2 1470 65 A2 1405  
12 A2 930 -7 A2 937  
13 A2 255 -71 A2 326  
14 A2 185   A2   CH3 torsion
15 B1 3068 43 B1 3025 B1 & B2 reversed
16 B1 1485 57 B1 1428 B1 & B2 reversed
17 B1 1299 30 B1 1269 B1 & B2 reversed
18 B1 982 -4 B1 986 B1 & B2 reversed
19 B1 334 -62 B1 396 B1 & B2 reversed
20 B1 210 -52 B1 262 B1 & B2 reversed
21 B2 3059 42 B2 3017 B1 & B2 reversed
22 B2 2975 39 B2 2936 B1 & B2 reversed
23 B2 1472 34 B2 1438 B1 & B2 reversed
24 B2 1351 29 B2 1322 B1 & B2 reversed
25 B2 938 -20 B2 958 B1 & B2 reversed
26 B2 675 -96 B2 771 B1 & B2 reversed
27 B2 396 -69 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9935

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.