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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3039 21 A1 3018 B1 & B2 reversed
2 A1 2952 16 A1 2936  
3 A1 1458 7 A1 1451  
4 A1 1370 33 A1 1337  
5 A1 1131 10 A1 1121  
6 A1 1004 -9 A1 1013  
7 A1 660 -43 A1 703  
8 A1 471 -25 A1 496  
9 A1 277 -17 A1 294  
10 A2 3045 21 A2 3024  
11 A2 1444 39 A2 1405  
12 A2 935 -2 A2 937  
13 A2 267 -59 A2 326  
14 A2 188   A2   CH3 torsion
15 B1 3050 25 B1 3025 B1 & B2 reversed
16 B1 1462 34 B1 1428 B1 & B2 reversed
17 B1 1337 68 B1 1269 B1 & B2 reversed
18 B1 993 7 B1 986 B1 & B2 reversed
19 B1 346 -50 B1 396 B1 & B2 reversed
20 B1 219 -43 B1 262 B1 & B2 reversed
21 B2 3037 20 B2 3017 B1 & B2 reversed
22 B2 2950 14 B2 2936 B1 & B2 reversed
23 B2 1446 8 B2 1438 B1 & B2 reversed
24 B2 1355 33 B2 1322 B1 & B2 reversed
25 B2 945 -13 B2 958 B1 & B2 reversed
26 B2 727 -44 B2 771 B1 & B2 reversed
27 B2 419 -46 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9594

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.