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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/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 3125 3080   62 A1   3018 B1 & B2 reversed
2 A1 3018 2975   39 A1   2936  
3 A1 1440 1420   -31 A1   1451  
4 A1 1324 1305   -32 A1   1337  
5 A1 1106 1090   -31 A1   1121  
6 A1 985 971   -42 A1   1013  
7 A1 638 629   -74 A1   703  
8 A1 456 449   -47 A1   496  
9 A1 255 252   -42 A1   294  
10 A2 3124 3079   55 A2   3024  
11 A2 1428 1408   3 A2   1405  
12 A2 913 900   -37 A2   937  
13 A2 264 260   -66 A2   326  
14 A2 183 180    A2     CH3 torsion
15 B1 3127 3083   58 B1   3025 B1 & B2 reversed
16 B1 1445 1424   -4 B1   1428 B1 & B2 reversed
17 B1 1299 1281   12 B1   1269 B1 & B2 reversed
18 B1 969 955   -31 B1   986 B1 & B2 reversed
19 B1 339 334   -62 B1   396 B1 & B2 reversed
20 B1 210 207   -55 B1   262 B1 & B2 reversed
21 B2 3124 3079   62 B2   3017 B1 & B2 reversed
22 B2 3015 2972   36 B2   2936 B1 & B2 reversed
23 B2 1431 1410   -28 B2   1438 B1 & B2 reversed
24 B2 1305 1286   -36 B2   1322 B1 & B2 reversed
25 B2 924 911   -47 B2   958 B1 & B2 reversed
26 B2 706 696   -75 B2   771 B1 & B2 reversed
27 B2 416 410   -55 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9857

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.