return to home page

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

Compare vibrational frequencies in CCCBDB for CH3SH (Methanethiol)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3000 A' 3000  
2   -2931 A' 2931  
3   -2597 A' 2597  
4   -1475 A' 1475  
5   -1335 A' 1335  
6   -1074 A' 1074 976 switched from mode 11
7   -803 A' 803  
8   -708 A' 708  
9   -3000 A" 3000  
10   -1430 A" 1430  
11   -976 A" 976 1074 switched from mode 6
The calculated vibrational frequencies were scaled by 0.974

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.