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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/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 3457 3159   141 A1   3018 B1 & B2 reversed
2 A1 3236 2956   20 A1   2936  
3 A1 1596 1458   7 A1   1451  
4 A1 1311 1197   -140 A1   1337  
5 A1 939 858   -263 A1   1121  
6 A1 844 771   -242 A1   1013  
7 A1 535 489   -214 A1   703  
8 A1 286 261   -235 A1   496  
9 A1 205 187   -107 A1   294  
10 A2 3453 3155   131 A2   3024  
11 A2 1597 1459   54 A2   1405  
12 A2 812 742   -195 A2   937  
13 A2 195 178   -148 A2   326  
14 A2 21 20    A2     CH3 torsion
15 B1 3455 3156   131 B1   3025 B1 & B2 reversed
16 B1 1603 1464   36 B1   1428 B1 & B2 reversed
17 B1 1072 980   -289 B1   1269 B1 & B2 reversed
18 B1 832 760   -226 B1   986 B1 & B2 reversed
19 B1 266 243   -153 B1   396 B1 & B2 reversed
20 B1 85 78   -184 B1   262 B1 & B2 reversed
21 B2 3456 3157   140 B2   3017 B1 & B2 reversed
22 B2 3233 2954   18 B2   2936 B1 & B2 reversed
23 B2 1592 1455   17 B2   1438 B1 & B2 reversed
24 B2 1292 1180   -142 B2   1322 B1 & B2 reversed
25 B2 812 742   -216 B2   958 B1 & B2 reversed
26 B2 516 471   -300 B2   771 B1 & B2 reversed
27 B2 266 243   -222 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9136

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.