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Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

BLYP/TZVP

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' 3081 3073   63 A'   3010  
2 A' 3070 3063   53 A'   3010  
3 A' 2974 2966   33 A'   2933  
4 A' 1438 1435   16 A'   1419  
5 A' 1419 1416   11 A'   1405  
6 A' 1292 1289   -15 A'   1304  
7 A' 1006 1003   -99 A'   1102  
8 A' 980 978   -38 A'   1016  
9 A' 911 908   -98 A'   1006  
10 A' 555 553   -119 A'   672  
11 A' 345 344   -38 A'   382  
12 A' 261 260   -48 A'   308  
13 A' 206 206         
14 A" 3080 3072   62 A"   3010  
15 A" 3067 3059   49 A"   3010  
16 A" 2971 2964   31 A"   2933  
17 A" 1422 1419   -36 A"   1455  
18 A" 1407 1404   -36 A"   1440  
19 A" 1269 1266   -53 A"   1319  
20 A" 888 886   -67 A"   953  
21 A" 859 857   -76 A"   933  
22 A" 580 579   -116 A"   695  
23 A" 292 291   -42 A"   333  
24 A" 158 157         
The calculated vibrational frequencies were scaled by 0.9975

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.