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Compare vibrational frequencies in CCCBDB for CH3OH (Methyl alcohol)

B3LYP/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' 3689 3292   -389 A'   3681  
2 A' 3427 3058   58 A'   3000  
3 A' 3219 2872   28 A'   2844  
4 A' 1684 1503   26 A'   1477  
5 A' 1604 1432   -23 A'   1455  
6 A' 1583 1413   68 A'   1345  
7 A' 1152 1028   -32 A'   1060  
8 A' 1082 965   -68 A'   1033  
9 A" 3354 2993   33 A"   2960  
10 A" 1662 1483   6 A"   1477  
11 A" 1178 1051   -114 A"   1165  
12 A" 402 358   158 A"   200  
The calculated vibrational frequencies were scaled by 0.8924

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.