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

Compare vibrational frequencies in CCCBDB for C2H5Br (Ethyl bromide)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2988 A' 2988  
2   -2937 A' 2937  
3   -2880 A' 2880  
4   -1451 A' 1451  
5   -1451 A' 1451  
6   -1386 A' 1386  
7   -1252 A' 1252  
8   -1061 A' 1061  
9   -964 A' 964  
10   -583 A' 583  
11   -290 A' 290  
12   -3018 A" 3018  
13   -2988 A" 2988  
14   -1451 A" 1451  
15   -1248 A" 1248  
16   -964 A" 964  
17   -770 A" 770  
18   -247 A" 247  
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.