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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP3=FULL/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 3233 3233   215 A1   3018 B1 & B2 reversed
2 A1 3109 3109   173 A1   2936  
3 A1 1514 1514   63 A1   1451  
4 A1 1433 1433   96 A1   1337  
5 A1 1105 1105   -16 A1   1121  
6 A1 803 803   -210 A1   1013  
7 A1 610 610   -93 A1   703  
8 A1 354 354   -142 A1   496  
9 A1 225 225   -69 A1   294  
10 A2 3230 3230   206 A2   3024  
11 A2 1517 1517   112 A2   1405  
12 A2 1015 1015   78 A2   937  
13 A2 217 217   -109 A2   326  
14 A2 156 156    A2     CH3 torsion
15 B1 3232 3232   207 B1   3025 B1 & B2 reversed
16 B1 1527 1527   99 B1   1428 B1 & B2 reversed
17 B1 1107 1107   -162 B1   1269 B1 & B2 reversed
18 B1 919 919   -67 B1   986 B1 & B2 reversed
19 B1 277 277   -119 B1   396 B1 & B2 reversed
20 B1 176 176   -86 B1   262 B1 & B2 reversed
21 B2 3232 3232   215 B2   3017 B1 & B2 reversed
22 B2 3108 3108   172 B2   2936 B1 & B2 reversed
23 B2 1506 1506   68 B2   1438 B1 & B2 reversed
24 B2 1410 1410   88 B2   1322 B1 & B2 reversed
25 B2 1014 1014   56 B2   958 B1 & B2 reversed
26 B2 712 712   -59 B2   771 B1 & B2 reversed
27 B2 314 314   -151 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.