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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3037 19 A1 3018 B1 & B2 reversed
2 A1 2958 22 A1 2936  
3 A1 1469 18 A1 1451  
4 A1 1375 38 A1 1337  
5 A1 1120 -1 A1 1121  
6 A1 1003 -10 A1 1013  
7 A1 643 -60 A1 703  
8 A1 467 -29 A1 496  
9 A1 276 -18 A1 294  
10 A2 3043 19 A2 3024  
11 A2 1456 51 A2 1405  
12 A2 938 1 A2 937  
13 A2 266 -60 A2 326  
14 A2 188   A2   CH3 torsion
15 B1 3048 23 B1 3025 B1 & B2 reversed
16 B1 1472 44 B1 1428 B1 & B2 reversed
17 B1 1322 53 B1 1269 B1 & B2 reversed
18 B1 994 8 B1 986 B1 & B2 reversed
19 B1 344 -52 B1 396 B1 & B2 reversed
20 B1 215 -47 B1 262 B1 & B2 reversed
21 B2 3036 19 B2 3017 B1 & B2 reversed
22 B2 2955 19 B2 2936 B1 & B2 reversed
23 B2 1458 20 B2 1438 B1 & B2 reversed
24 B2 1361 39 B2 1322 B1 & B2 reversed
25 B2 947 -11 B2 958 B1 & B2 reversed
26 B2 714 -57 B2 771 B1 & B2 reversed
27 B2 414 -51 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.962

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.