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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 5 A1 3018 B1 & B2 reversed
2 A1 2928 -8 A1 2936  
3 A1 1425 -26 A1 1451  
4 A1 1354 17 A1 1337  
5 A1 1093 -28 A1 1121  
6 A1 991 -22 A1 1013  
7 A1 673 -30 A1 703  
8 A1 463 -33 A1 496  
9 A1 252 -42 A1 294  
10 A2 3026 2 A2 3024  
11 A2 1419 14 A2 1405  
12 A2 929 -8 A2 937  
13 A2 282 -44 A2 326  
14 A2 173   A2   CH3 torsion
15 B1 3031 6 B1 3025 B1 & B2 reversed
16 B1 1432 4 B1 1428 B1 & B2 reversed
17 B1 1252 -17 B1 1269 B1 & B2 reversed
18 B1 983 -3 B1 986 B1 & B2 reversed
19 B1 336 -60 B1 396 B1 & B2 reversed
20 B1 201 -61 B1 262 B1 & B2 reversed
21 B2 3021 4 B2 3017 B1 & B2 reversed
22 B2 2925 -11 B2 2936 B1 & B2 reversed
23 B2 1417 -21 B2 1438 B1 & B2 reversed
24 B2 1335 13 B2 1322 B1 & B2 reversed
25 B2 940 -18 B2 958 B1 & B2 reversed
26 B2 741 -30 B2 771 B1 & B2 reversed
27 B2 434 -31 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.898

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.