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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

TPSSh/STO-3G

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 3522 3522   504 A1   3018 B1 & B2 reversed
2 A1 3304 3304   368 A1   2936  
3 A1 1645 1645   194 A1   1451  
4 A1 1377 1377   40 A1   1337  
5 A1 957 957   -164 A1   1121  
6 A1 847 847   -166 A1   1013  
7 A1 559 559   -144 A1   703  
8 A1 289 289   -207 A1   496  
9 A1 215 215   -79 A1   294  
10 A2 3518 3518   494 A2   3024  
11 A2 1647 1647   242 A2   1405  
12 A2 854 854   -83 A2   937  
13 A2 199 199   -127 A2   326  
14 A2 48 48    A2     CH3 torsion
15 B1 3519 3519   494 B1   3025 B1 & B2 reversed
16 B1 1653 1653   225 B1   1428 B1 & B2 reversed
17 B1 1059 1059   -210 B1   1269 B1 & B2 reversed
18 B1 860 860   -126 B1   986 B1 & B2 reversed
19 B1 275 275   -121 B1   396 B1 & B2 reversed
20 B1 102 102   -160 B1   262 B1 & B2 reversed
21 B2 3520 3520   503 B2   3017 B1 & B2 reversed
22 B2 3302 3302   366 B2   2936 B1 & B2 reversed
23 B2 1641 1641   203 B2   1438 B1 & B2 reversed
24 B2 1356 1356   34 B2   1322 B1 & B2 reversed
25 B2 853 853   -105 B2   958 B1 & B2 reversed
26 B2 530 530   -241 B2   771 B1 & B2 reversed
27 B2 273 273   -192 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.