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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3054 36 A1 3018 B1 & B2 reversed
2 A1 2959 23 A1 2936  
3 A1 1412 -39 A1 1451  
4 A1 1313 -24 A1 1337  
5 A1 1084 -37 A1 1121  
6 A1 975 -38 A1 1013  
7 A1 629 -74 A1 703  
8 A1 453 -43 A1 496  
9 A1 259 -35 A1 294  
10 A2 3058 34 A2 3024  
11 A2 1400 -5 A2 1405  
12 A2 903 -34 A2 937  
13 A2 278 -48 A2 326  
14 A2 173   A2   CH3 torsion
15 B1 3061 36 B1 3025 B1 & B2 reversed
16 B1 1414 -14 B1 1428 B1 & B2 reversed
17 B1 1262 -7 B1 1269 B1 & B2 reversed
18 B1 961 -25 B1 986 B1 & B2 reversed
19 B1 340 -56 B1 396 B1 & B2 reversed
20 B1 202 -60 B1 262 B1 & B2 reversed
21 B2 3053 36 B2 3017 B1 & B2 reversed
22 B2 2956 20 B2 2936 B1 & B2 reversed
23 B2 1402 -36 B2 1438 B1 & B2 reversed
24 B2 1295 -27 B2 1322 B1 & B2 reversed
25 B2 919 -39 B2 958 B1 & B2 reversed
26 B2 696 -75 B2 771 B1 & B2 reversed
27 B2 427 -38 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9668

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.