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Compare vibrational frequencies in CCCBDB for CH3OH (Methyl alcohol)

B3LYPultrafine/3-21G

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' 3464 3343   -338 A'   3681  
2 A' 3125 3015   15 A'   3000  
3 A' 2988 2883   39 A'   2844  
4 A' 1584 1529   52 A'   1477  
5 A' 1525 1472   17 A'   1455  
6 A' 1398 1349   4 A'   1345  
7 A' 1082 1044   -16 A'   1060  
8 A' 989 954   -79 A'   1033  
9 A" 3021 2915   -45 A"   2960  
10 A" 1565 1510   33 A"   1477  
11 A" 1152 1112   -53 A"   1165  
12 A" 382 369   169 A"   200  
The calculated vibrational frequencies were scaled by 0.9649

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.