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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 3095 77 A1 3018 B1 & B2 reversed
2 A1 2982 46 A1 2936  
3 A1 1440 -11 A1 1451  
4 A1 1330 -7 A1 1337  
5 A1 1020 -101 A1 1121  
6 A1 878 -135 A1 1013  
7 A1 549 -154 A1 703  
8 A1 386 -110 A1 496  
9 A1 232 -62 A1 294  
10 A2 3096 72 A2 3024  
11 A2 1440 35 A2 1405  
12 A2 909 -28 A2 937  
13 A2 193 -133 A2 326  
14 A2 131   A2   CH3 torsion
15 B1 3099 74 B1 3025 B1 & B2 reversed
16 B1 1456 28 B1 1428 B1 & B2 reversed
17 B1 1111 -158 B1 1269 B1 & B2 reversed
18 B1 931 -55 B1 986 B1 & B2 reversed
19 B1 270 -126 B1 396 B1 & B2 reversed
20 B1 164 -98 B1 262 B1 & B2 reversed
21 B2 3094 77 B2 3017 B1 & B2 reversed
22 B2 2979 43 B2 2936 B1 & B2 reversed
23 B2 1428 -10 B2 1438 B1 & B2 reversed
24 B2 1307 -15 B2 1322 B1 & B2 reversed
25 B2 922 -36 B2 958 B1 & B2 reversed
26 B2 614 -157 B2 771 B1 & B2 reversed
27 B2 307 -158 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9612

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.