return to home page

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

Compare vibrational frequencies in CCCBDB for C3H8 (Propane)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2977 A1 2977  
2   -2962 A1 2962  
3   -2887 A1 2887  
4   -1476 A1 1476  
5   -1462 A1 1462  
6   -1392 A1 1392  
7   -1158 A1 1158  
8   -869 A1 869  
9   -369 A1 369  
10   -2967 A2 2967  
11   -1451 A2 1451  
12   -1278 A2 1278  
13   -940 A2 940  
14   -216 A2 216  
15   -2973 B1 2973  
16   -2968 B1 2968  
17   -1472 B1 1472  
18   -1192 B1 1192  
19   -748 B1 748  
20   -268 B1 268  
21   -2968 B2 2968  
22   -2887 B2 2887  
23   -1464 B2 1464  
24   -1378 B2 1378  
25   -1338 B2 1338  
26   -1054 B2 1054  
27   -922 B2 922  
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.