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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B2PLYP/3-21G

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 3233 3233   215 A1   3018 B1 & B2 reversed
2 A1 3120 3120   184 A1   2936  
3 A1 1526 1526   75 A1   1451  
4 A1 1402 1402   65 A1   1337  
5 A1 1066 1066   -55 A1   1121  
6 A1 912 912   -101 A1   1013  
7 A1 557 557   -146 A1   703  
8 A1 402 402   -94 A1   496  
9 A1 243 243   -51 A1   294  
10 A2 3233 3233   209 A2   3024  
11 A2 1526 1526   121 A2   1405  
12 A2 952 952   15 A2   937  
13 A2 200 200   -126 A2   326  
14 A2 135 135    A2     CH3 torsion
15 B1 3236 3236   211 B1   3025 B1 & B2 reversed
16 B1 1540 1540   112 B1   1428 B1 & B2 reversed
17 B1 1153 1153   -116 B1   1269 B1 & B2 reversed
18 B1 973 973   -13 B1   986 B1 & B2 reversed
19 B1 280 280   -116 B1   396 B1 & B2 reversed
20 B1 165 165   -97 B1   262 B1 & B2 reversed
21 B2 3232 3232   215 B2   3017 B1 & B2 reversed
22 B2 3117 3117   181 B2   2936 B1 & B2 reversed
23 B2 1515 1515   77 B2   1438 B1 & B2 reversed
24 B2 1378 1378   56 B2   1322 B1 & B2 reversed
25 B2 966 966   8 B2   958 B1 & B2 reversed
26 B2 628 628   -143 B2   771 B1 & B2 reversed
27 B2 317 317   -148 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 1

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.