return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CH2SH (ethanethiol)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2966 A' 2966  
2   -2872 A' 2872  
3   -2872 A' 2872  
4   -2580 A' 2580  
5   -1453 A' 1453  
6   -1453 A' 1453  
7   -1385 A' 1385  
8   -1309 A' 1309  
9   -1097 A' 1097  
10   -978 A' 978  
11   -870 A' 870  
12   -660 A' 660  
13   -332 A' 332  
14   -2966 A" 2966  
15   -2930 A" 2930  
16   -1453 A" 1453  
17   -1269 A" 1269  
18   -1049 A" 1049  
19   -745 A" 745  
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.