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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3018 A1 3018 B1 & B2 reversed
2   -2936 A1 2936  
3   -1451 A1 1451  
4   -1337 A1 1337  
5   -1121 A1 1121  
6   -1013 A1 1013  
7   -703 A1 703  
8   -496 A1 496  
9   -294 A1 294  
10   -3024 A2 3024  
11   -1405 A2 1405  
12   -937 A2 937  
13   -326 A2 326  
14     A2   CH3 torsion
15   -3025 B1 3025 B1 & B2 reversed
16   -1428 B1 1428 B1 & B2 reversed
17   -1269 B1 1269 B1 & B2 reversed
18   -986 B1 986 B1 & B2 reversed
19   -396 B1 396 B1 & B2 reversed
20   -262 B1 262 B1 & B2 reversed
21   -3017 B2 3017 B1 & B2 reversed
22   -2936 B2 2936 B1 & B2 reversed
23   -1438 B2 1438 B1 & B2 reversed
24   -1322 B2 1322 B1 & B2 reversed
25   -958 B2 958 B1 & B2 reversed
26   -771 B2 771 B1 & B2 reversed
27   -465 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.974

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.