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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/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 3567 3135   117 A1   3018 B1 & B2 reversed
2 A1 3349 2943   7 A1   2936  
3 A1 1646 1447   -4 A1   1451  
4 A1 1421 1249   -88 A1   1337  
5 A1 1003 881   -240 A1   1121  
6 A1 835 734   -279 A1   1013  
7 A1 614 540   -163 A1   703  
8 A1 300 263   -233 A1   496  
9 A1 230 202   -92 A1   294  
10 A2 3563 3132   108 A2   3024  
11 A2 1649 1449   44 A2   1405  
12 A2 904 795   -142 A2   937  
13 A2 208 183   -143 A2   326  
14 A2 48 42    A2     CH3 torsion
15 B1 3565 3133   108 B1   3025 B1 & B2 reversed
16 B1 1655 1455   27 B1   1428 B1 & B2 reversed
17 B1 1065 936   -333 B1   1269 B1 & B2 reversed
18 B1 886 779   -207 B1   986 B1 & B2 reversed
19 B1 287 252   -144 B1   396 B1 & B2 reversed
20 B1 110 97   -165 B1   262 B1 & B2 reversed
21 B2 3565 3133   116 B2   3017 B1 & B2 reversed
22 B2 3346 2941   5 B2   2936 B1 & B2 reversed
23 B2 1641 1443   5 B2   1438 B1 & B2 reversed
24 B2 1402 1232   -90 B2   1322 B1 & B2 reversed
25 B2 905 796   -162 B2   958 B1 & B2 reversed
26 B2 600 527   -244 B2   771 B1 & B2 reversed
27 B2 288 253   -212 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.8789

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.