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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3121 103 A1 3018 B1 & B2 reversed
2 A1 3005 69 A1 2936  
3 A1 1461 10 A1 1451  
4 A1 1302 -35 A1 1337  
5 A1 990 -131 A1 1121  
6 A1 858 -155 A1 1013  
7 A1 487 -216 A1 703  
8 A1 367 -129 A1 496  
9 A1 220 -74 A1 294  
10 A2 3117 93 A2 3024  
11 A2 1462 57 A2 1405  
12 A2 877 -60 A2 937  
13 A2 181 -145 A2 326  
14 A2 116   A2   CH3 torsion
15 B1 3121 96 B1 3025 B1 & B2 reversed
16 B1 1476 48 B1 1428 B1 & B2 reversed
17 B1 1087 -182 B1 1269 B1 & B2 reversed
18 B1 900 -86 B1 986 B1 & B2 reversed
19 B1 254 -142 B1 396 B1 & B2 reversed
20 B1 143 -119 B1 262 B1 & B2 reversed
21 B2 3119 102 B2 3017 B1 & B2 reversed
22 B2 3002 66 B2 2936 B1 & B2 reversed
23 B2 1451 13 B2 1438 B1 & B2 reversed
24 B2 1278 -44 B2 1322 B1 & B2 reversed
25 B2 890 -68 B2 958 B1 & B2 reversed
26 B2 541 -230 B2 771 B1 & B2 reversed
27 B2 283 -182 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9945

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.