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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3042 24 A1 3018 B1 & B2 reversed
2 A1 2943 7 A1 2936  
3 A1 1430 -21 A1 1451  
4 A1 1355 18 A1 1337  
5 A1 1126 5 A1 1121  
6 A1 1004 -9 A1 1013  
7 A1 686 -17 A1 703  
8 A1 474 -22 A1 496  
9 A1 264 -30 A1 294  
10 A2 3044 20 A2 3024  
11 A2 1420 15 A2 1405  
12 A2 939 2 A2 937  
13 A2 282 -44 A2 326  
14 A2 189   A2   CH3 torsion
15 B1 3048 23 B1 3025 B1 & B2 reversed
16 B1 1435 7 B1 1428 B1 & B2 reversed
17 B1 1310 41 B1 1269 B1 & B2 reversed
18 B1 995 9 B1 986 B1 & B2 reversed
19 B1 352 -44 B1 396 B1 & B2 reversed
20 B1 217 -45 B1 262 B1 & B2 reversed
21 B2 3041 24 B2 3017 B1 & B2 reversed
22 B2 2941 5 B2 2936 B1 & B2 reversed
23 B2 1422 -16 B2 1438 B1 & B2 reversed
24 B2 1338 16 B2 1322 B1 & B2 reversed
25 B2 953 -5 B2 958 B1 & B2 reversed
26 B2 756 -15 B2 771 B1 & B2 reversed
27 B2 440 -25 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9465

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.