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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/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 3172 3077   59 A1   3018 B1 & B2 reversed
2 A1 3058 2967   31 A1   2936  
3 A1 1426 1384   -67 A1   1451  
4 A1 1314 1274   -63 A1   1337  
5 A1 1097 1064   -57 A1   1121  
6 A1 985 955   -58 A1   1013  
7 A1 639 620   -83 A1   703  
8 A1 449 436   -60 A1   496  
9 A1 257 249   -45 A1   294  
10 A2 3175 3080   56 A2   3024  
11 A2 1417 1375   -30 A2   1405  
12 A2 904 877   -60 A2   937  
13 A2 272 264   -62 A2   326  
14 A2 169 164    A2     CH3 torsion
15 B1 3179 3083   58 B1   3025 B1 & B2 reversed
16 B1 1433 1390   -38 B1   1428 B1 & B2 reversed
17 B1 1279 1241   -28 B1   1269 B1 & B2 reversed
18 B1 963 934   -52 B1   986 B1 & B2 reversed
19 B1 334 324   -72 B1   396 B1 & B2 reversed
20 B1 201 195   -67 B1   262 B1 & B2 reversed
21 B2 3171 3076   59 B2   3017 B1 & B2 reversed
22 B2 3055 2964   28 B2   2936 B1 & B2 reversed
23 B2 1416 1374   -64 B2   1438 B1 & B2 reversed
24 B2 1295 1256   -66 B2   1322 B1 & B2 reversed
25 B2 923 895   -63 B2   958 B1 & B2 reversed
26 B2 703 682   -89 B2   771 B1 & B2 reversed
27 B2 422 409   -56 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.97

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.