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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/6-31G**

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 3196 3063   45 A1   3018 B1 & B2 reversed
2 A1 3084 2956   20 A1   2936  
3 A1 1466 1405   -46 A1   1451  
4 A1 1364 1307   -30 A1   1337  
5 A1 1152 1104   -17 A1   1121  
6 A1 1015 973   -40 A1   1013  
7 A1 677 649   -54 A1   703  
8 A1 479 459   -37 A1   496  
9 A1 267 255   -39 A1   294  
10 A2 3198 3065   41 A2   3024  
11 A2 1454 1394   -11 A2   1405  
12 A2 942 902   -35 A2   937  
13 A2 281 269   -57 A2   326  
14 A2 188 180    A2     CH3 torsion
15 B1 3201 3068   43 B1   3025 B1 & B2 reversed
16 B1 1472 1410   -18 B1   1428 B1 & B2 reversed
17 B1 1348 1292   23 B1   1269 B1 & B2 reversed
18 B1 1000 959   -27 B1   986 B1 & B2 reversed
19 B1 354 340   -56 B1   396 B1 & B2 reversed
20 B1 218 209   -53 B1   262 B1 & B2 reversed
21 B2 3195 3062   45 B2   3017 B1 & B2 reversed
22 B2 3081 2953   17 B2   2936 B1 & B2 reversed
23 B2 1456 1395   -43 B2   1438 B1 & B2 reversed
24 B2 1344 1288   -34 B2   1322 B1 & B2 reversed
25 B2 954 914   -44 B2   958 B1 & B2 reversed
26 B2 746 715   -56 B2   771 B1 & B2 reversed
27 B2 442 424   -41 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9584

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.