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Compare vibrational frequencies in CCCBDB for CH3OH (Methyl alcohol)

CCSD/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' 3892 3715   34 A'   3681  
2 A' 3167 3023   23 A'   3000  
3 A' 3043 2904   60 A'   2844  
4 A' 1540 1470   -7 A'   1477  
5 A' 1526 1456   1 A'   1455  
6 A' 1405 1341   -4 A'   1345  
7 A' 1105 1055   -5 A'   1060  
8 A' 1081 1032   -1 A'   1033  
9 A" 3098 2957   -3 A"   2960  
10 A" 1516 1447   -30 A"   1477  
11 A" 1205 1151   -14 A"   1165  
12 A" 329 314   114 A"   200  
The calculated vibrational frequencies were scaled by 0.9544

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.