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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3063 45 A1 3018 B1 & B2 reversed
2 A1 2956 20 A1 2936  
3 A1 1405 -46 A1 1451  
4 A1 1307 -30 A1 1337  
5 A1 1104 -17 A1 1121  
6 A1 973 -40 A1 1013  
7 A1 649 -54 A1 703  
8 A1 459 -37 A1 496  
9 A1 255 -39 A1 294  
10 A2 3065 41 A2 3024  
11 A2 1394 -11 A2 1405  
12 A2 902 -35 A2 937  
13 A2 269 -57 A2 326  
14 A2 180   A2   CH3 torsion
15 B1 3068 43 B1 3025 B1 & B2 reversed
16 B1 1410 -18 B1 1428 B1 & B2 reversed
17 B1 1292 23 B1 1269 B1 & B2 reversed
18 B1 959 -27 B1 986 B1 & B2 reversed
19 B1 340 -56 B1 396 B1 & B2 reversed
20 B1 209 -53 B1 262 B1 & B2 reversed
21 B2 3062 45 B2 3017 B1 & B2 reversed
22 B2 2953 17 B2 2936 B1 & B2 reversed
23 B2 1395 -43 B2 1438 B1 & B2 reversed
24 B2 1288 -34 B2 1322 B1 & B2 reversed
25 B2 914 -44 B2 958 B1 & B2 reversed
26 B2 715 -56 B2 771 B1 & B2 reversed
27 B2 424 -41 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9584

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.