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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2998 A1 2998  
2   -2930 A1 2930  
3   -1444 A1 1444  
4   -1331 A1 1331  
5   -973 A1 973  
6   -695 A1 695  
7   -282 A1 282  
8   -2952 A2 2952  
9   -1420 A2 1420  
10   -919 A2 919  
         
12   -2970 B1 2970  
13   -1439 B1 1439  
14   -973 B1 973  
15   -182 B1 182  
16   -2998 B2 2998  
17   -2930 B2 2930  
18   -1444 B2 1444  
19   -1315 B2 1315  
20   -903 B2 903  
21   -743 B2 743  
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.