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Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

BLYP/cc-pVDZ

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' 3075 3080   70 A'   3010  
2 A' 3068 3073   63 A'   3010  
3 A' 2956 2961   28 A'   2933  
4 A' 1405 1408   -11 A'   1419  
5 A' 1382 1384   -21 A'   1405  
6 A' 1248 1250   -54 A'   1304  
7 A' 1014 1015   -87 A'   1102  
8 A' 958 960   -56 A'   1016  
9 A' 889 890   -116 A'   1006  
10 A' 550 551   -121 A'   672  
11 A' 332 332   -50 A'   382  
12 A' 257 257   -51 A'   308  
13 A' 198 199         
14 A" 3074 3079   69 A"   3010  
15 A" 3064 3069   59 A"   3010  
16 A" 2954 2959   26 A"   2933  
17 A" 1388 1390   -65 A"   1455  
18 A" 1369 1371   -69 A"   1440  
19 A" 1222 1224   -95 A"   1319  
20 A" 859 860   -93 A"   953  
21 A" 833 834   -99 A"   933  
22 A" 571 572   -123 A"   695  
23 A" 275 275   -58 A"   333  
24 A" 148 148         
The calculated vibrational frequencies were scaled by 1.0016

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.