return to home page

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

Compare vibrational frequencies in CCCBDB for CH2CHCHCH2 (1,3-Butadiene)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3087 Ag 3087  
2   -3003 Ag 3003  
3   -2992 Ag 2992  
4   -1630 Ag 1630  
5   -1438 Ag 1438  
6   -1280 Ag 1280  
7   -1196 Ag 1196  
8   -894 Ag 894  
9   -512 Ag 512  
10   -1013 Au 1013  
11   -908 Au 908  
12   -522 Au 522  
13   -162 Au 162  
14   -976 Bg 976  
15   -912 Bg 912  
16   -770 Bg 770  
17   -3101 Bu 3101  
18   -3055 Bu 3055  
19   -2984 Bu 2984  
20   -1596 Bu 1596  
21   -1381 Bu 1381  
22   -1294 Bu 1294  
23   -990 Bu 990  
24   -301 Bu 301  
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.