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)

B3LYP/CEP-121G

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 A' 3166 3086   76 A'   3010  
2 A' 3155 3075   65 A'   3010  
3 A' 3019 2942   9 A'   2933  
4 A' 1481 1443   24 A'   1419  
5 A' 1462 1425   20 A'   1405  
6 A' 1359 1324   20 A'   1304  
7 A' 1033 1007   -95 A'   1102  
8 A' 1000 975   -41 A'   1016  
9 A' 733 714   -292 A'   1006  
10 A' 581 566   -106 A'   672  
11 A' 285 278   -104 A'   382  
12 A' 232 226   -82 A'   308  
13 A' 168 163         
14 A" 3165 3084   74 A"   3010  
15 A" 3152 3072   62 A"   3010  
16 A" 3018 2941   8 A"   2933  
17 A" 1468 1430   -25 A"   1455  
18 A" 1450 1413   -27 A"   1440  
19 A" 1333 1299   -20 A"   1319  
20 A" 957 933   -20 A"   953  
21 A" 919 896   -37 A"   933  
22 A" 619 603   -92 A"   695  
23 A" 234 228   -105 A"   333  
24 A" 122 119         
The calculated vibrational frequencies were scaled by 0.9745

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.