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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3078 60 A1 3018 B1 & B2 reversed
2 A1 2983 47 A1 2936  
3 A1 1436 -15 A1 1451  
4 A1 1321 -16 A1 1337  
5 A1 1062 -59 A1 1121  
6 A1 971 -42 A1 1013  
7 A1 592 -111 A1 703  
8 A1 438 -58 A1 496  
9 A1 254 -40 A1 294  
10 A2 3080 56 A2 3024  
11 A2 1425 20 A2 1405  
12 A2 909 -28 A2 937  
13 A2 269 -57 A2 326  
14 A2 173   A2   CH3 torsion
15 B1 3084 59 B1 3025 B1 & B2 reversed
16 B1 1440 12 B1 1428 B1 & B2 reversed
17 B1 1235 -34 B1 1269 B1 & B2 reversed
18 B1 962 -24 B1 986 B1 & B2 reversed
19 B1 333 -63 B1 396 B1 & B2 reversed
20 B1 200 -62 B1 262 B1 & B2 reversed
21 B2 3077 60 B2 3017 B1 & B2 reversed
22 B2 2980 44 B2 2936 B1 & B2 reversed
23 B2 1427 -11 B2 1438 B1 & B2 reversed
24 B2 1302 -20 B2 1322 B1 & B2 reversed
25 B2 920 -38 B2 958 B1 & B2 reversed
26 B2 663 -108 B2 771 B1 & B2 reversed
27 B2 409 -56 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9975

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.