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

Compare vibrational frequencies in CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2909 A1 2909  
2   -1381 A1 1381  
3   -733 A1 733  
4   -198 A2 198  
5   -2955 E 2955  
6   -1451 E 1451  
7   -999 E 999  
8   -335 E 335  
9   -2975 T1 2975  
10   -1461 T1 1461  
11   -932 T1 932  
12   -203 T1 203  
13   -2959 T2 2959  
14   -2876 T2 2876  
15   -1475 T2 1475  
16   -1372 T2 1372  
17   -1256 T2 1256  
18   -925 T2 925  
19   -418 T2 418  
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.