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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B2PLYP/aug-cc-pVDZ

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 3196 3196   178 A1   3018 B1 & B2 reversed
2 A1 3077 3077   141 A1   2936  
3 A1 1439 1439   -12 A1   1451  
4 A1 1321 1321   -16 A1   1337  
5 A1 1080 1080   -41 A1   1121  
6 A1 988 988   -25 A1   1013  
7 A1 653 653   -50 A1   703  
8 A1 441 441   -55 A1   496  
9 A1 258 258   -36 A1   294  
10 A2 3196 3196   172 A2   3024  
11 A2 1429 1429   24 A2   1405  
12 A2 918 918   -19 A2   937  
13 A2 277 277   -49 A2   326  
14 A2 161 161    A2     CH3 torsion
15 B1 3199 3199   174 B1   3025 B1 & B2 reversed
16 B1 1446 1446   18 B1   1428 B1 & B2 reversed
17 B1 1237 1237   -32 B1   1269 B1 & B2 reversed
18 B1 968 968   -18 B1   986 B1 & B2 reversed
19 B1 334 334   -62 B1   396 B1 & B2 reversed
20 B1 194 194   -68 B1   262 B1 & B2 reversed
21 B2 3195 3195   178 B2   3017 B1 & B2 reversed
22 B2 3074 3074   138 B2   2936 B1 & B2 reversed
23 B2 1429 1429   -9 B2   1438 B1 & B2 reversed
24 B2 1304 1304   -18 B2   1322 B1 & B2 reversed
25 B2 932 932   -26 B2   958 B1 & B2 reversed
26 B2 721 721   -50 B2   771 B1 & B2 reversed
27 B2 425 425   -40 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 1

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.