return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3OH (Methyl alcohol)

QCISD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3329 -352 A' 3681  
2 A' 2988 -12 A' 3000  
3 A' 2871 27 A' 2844  
4 A' 1534 57 A' 1477  
5 A' 1470 15 A' 1455  
6 A' 1360 15 A' 1345  
7 A' 1042 -18 A' 1060  
8 A' 944 -89 A' 1033  
9 A" 2905 -55 A" 2960  
10 A" 1516 39 A" 1477  
11 A" 1118 -47 A" 1165  
12 A" 363 163 A" 200  
The calculated vibrational frequencies were scaled by 0.9611

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.