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Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

B97D3/6-31G

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' 3171 3171   161 A'   3010  
2 A' 3159 3159   149 A'   3010  
3 A' 3027 3027   94 A'   2933  
4 A' 1489 1489   70 A'   1419  
5 A' 1468 1468   63 A'   1405  
6 A' 1326 1326   22 A'   1304  
7 A' 1002 1002   -100 A'   1102  
8 A' 973 973   -43 A'   1016  
9 A' 813 813   -193 A'   1006  
10 A' 516 516   -156 A'   672  
11 A' 292 292   -90 A'   382  
12 A' 239 239   -69 A'   308  
13 A' 175 175         
14 A" 3170 3170   160 A"   3010  
15 A" 3156 3156   146 A"   3010  
16 A" 3026 3026   93 A"   2933  
17 A" 1473 1473   18 A"   1455  
18 A" 1456 1456   16 A"   1440  
19 A" 1300 1300   -19 A"   1319  
20 A" 923 923   -30 A"   953  
21 A" 894 894   -39 A"   933  
22 A" 538 538   -157 A"   695  
23 A" 225 225   -108 A"   333  
24 A" 125 125         
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.