return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

BLYP/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       -3010 A'   3010  
2       -3010 A'   3010  
3       -2933 A'   2933  
4       -1419 A'   1419  
5       -1405 A'   1405  
6       -1304 A'   1304  
7       -1102 A'   1102  
8       -1016 A'   1016  
9       -1006 A'   1006  
10       -672 A'   672  
11       -382 A'   382  
12       -308 A'   308  
13             
14       -3010 A"   3010  
15       -3010 A"   3010  
16       -2933 A"   2933  
17       -1455 A"   1455  
18       -1440 A"   1440  
19       -1319 A"   1319  
20       -953 A"   953  
21       -933 A"   933  
22       -695 A"   695  
23       -333 A"   333  
24             
The calculated vibrational frequencies were scaled by 0.9252

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.