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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B2PLYP/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 3203 3067   49 A1   3018 B1 & B2 reversed
2 A1 3084 2954   18 A1   2936  
3 A1 1446 1384   -67 A1   1451  
4 A1 1331 1275   -62 A1   1337  
5 A1 1109 1062   -59 A1   1121  
6 A1 995 953   -60 A1   1013  
7 A1 660 632   -71 A1   703  
8 A1 455 436   -60 A1   496  
9 A1 261 250   -44 A1   294  
10 A2 3205 3070   46 A2   3024  
11 A2 1435 1374   -31 A2   1405  
12 A2 913 875   -62 A2   937  
13 A2 275 264   -62 A2   326  
14 A2 171 164    A2     CH3 torsion
15 B1 3209 3073   48 B1   3025 B1 & B2 reversed
16 B1 1451 1390   -38 B1   1428 B1 & B2 reversed
17 B1 1294 1239   -30 B1   1269 B1 & B2 reversed
18 B1 973 932   -54 B1   986 B1 & B2 reversed
19 B1 338 324   -72 B1   396 B1 & B2 reversed
20 B1 204 195   -67 B1   262 B1 & B2 reversed
21 B2 3201 3066   49 B2   3017 B1 & B2 reversed
22 B2 3082 2951   15 B2   2936 B1 & B2 reversed
23 B2 1436 1375   -63 B2   1438 B1 & B2 reversed
24 B2 1313 1257   -65 B2   1322 B1 & B2 reversed
25 B2 933 894   -64 B2   958 B1 & B2 reversed
26 B2 724 694   -77 B2   771 B1 & B2 reversed
27 B2 428 410   -55 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9577

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.