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Compare vibrational frequencies in CCCBDB for CH3OH (Methyl alcohol)

BLYP/STO-3G

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' 3484 3224   -457 A'   3681  
2 A' 3315 3067   67 A'   3000  
3 A' 3097 2866   22 A'   2844  
4 A' 1639 1517   40 A'   1477  
5 A' 1554 1438   -17 A'   1455  
6 A' 1538 1423   78 A'   1345  
7 A' 1099 1017   -43 A'   1060  
8 A' 1028 951   -82 A'   1033  
9 A" 3219 2978   18 A"   2960  
10 A" 1614 1493   16 A"   1477  
11 A" 1134 1049   -116 A"   1165  
12 A" 403 373   173 A"   200  
The calculated vibrational frequencies were scaled by 0.9252

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.