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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBEultrafine/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3124 3072   54 A1   3018 B1 & B2 reversed
2 A1 3017 2967   31 A1   2936  
3 A1 1440 1416   -35 A1   1451  
4 A1 1325 1303   -34 A1   1337  
5 A1 1107 1088   -33 A1   1121  
6 A1 985 968   -45 A1   1013  
7 A1 639 628   -75 A1   703  
8 A1 456 448   -48 A1   496  
9 A1 255 251   -43 A1   294  
10 A2 3123 3071   47 A2   3024  
11 A2 1428 1404   -1 A2   1405  
12 A2 916 900   -37 A2   937  
13 A2 267 262   -64 A2   326  
14 A2 179 176    A2     CH3 torsion
15 B1 3126 3075   50 B1   3025 B1 & B2 reversed
16 B1 1444 1420   -8 B1   1428 B1 & B2 reversed
17 B1 1300 1279   10 B1   1269 B1 & B2 reversed
18 B1 970 954   -32 B1   986 B1 & B2 reversed
19 B1 340 334   -62 B1   396 B1 & B2 reversed
20 B1 205 202   -60 B1   262 B1 & B2 reversed
21 B2 3123 3071   54 B2   3017 B1 & B2 reversed
22 B2 3014 2965   29 B2   2936 B1 & B2 reversed
23 B2 1430 1407   -31 B2   1438 B1 & B2 reversed
24 B2 1306 1285   -37 B2   1322 B1 & B2 reversed
25 B2 924 909   -49 B2   958 B1 & B2 reversed
26 B2 706 694   -77 B2   771 B1 & B2 reversed
27 B2 416 410   -55 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9835

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.