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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/6-31G(2df,p)

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 3111 3079   61 A1   3018 B1 & B2 reversed
2 A1 3000 2969   33 A1   2936  
3 A1 1408 1393   -58 A1   1451  
4 A1 1282 1269   -68 A1   1337  
5 A1 1126 1114   -7 A1   1121  
6 A1 961 952   -61 A1   1013  
7 A1 643 636   -67 A1   703  
8 A1 460 456   -40 A1   496  
9 A1 258 255   -39 A1   294  
10 A2 3111 3079   55 A2   3024  
11 A2 1392 1378   -27 A2   1405  
12 A2 879 870   -67 A2   937  
13 A2 271 268   -58 A2   326  
14 A2 171 169    A2     CH3 torsion
15 B1 3115 3083   58 B1   3025 B1 & B2 reversed
16 B1 1412 1398   -30 B1   1428 B1 & B2 reversed
17 B1 1328 1314   45 B1   1269 B1 & B2 reversed
18 B1 937 927   -59 B1   986 B1 & B2 reversed
19 B1 333 330   -66 B1   396 B1 & B2 reversed
20 B1 202 200   -62 B1   262 B1 & B2 reversed
21 B2 3110 3078   61 B2   3017 B1 & B2 reversed
22 B2 2998 2967   31 B2   2936 B1 & B2 reversed
23 B2 1397 1382   -56 B2   1438 B1 & B2 reversed
24 B2 1264 1251   -71 B2   1322 B1 & B2 reversed
25 B2 895 886   -72 B2   958 B1 & B2 reversed
26 B2 697 690   -81 B2   771 B1 & B2 reversed
27 B2 426 422   -43 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9897

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.