return to home page

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

Compare vibrational frequencies in CCCBDB for C2H5 (Ethyl radical)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3046 13 A' 3033  
2 A' 3039 197 A' 2842  
3 A' 2918        
4 A' 1506        
5 A' 1443 3 A' 1440  
6 A' 1411 45 A' 1366  
7 A' 1007 -131 A' 1138  
8 A' 974        
9 A' 373 -155 A' 528  
10 A" 3193 81 A" 3112  
11 A" 3101 114 A" 2987  
12 A" 1515 75 A" 1440  
13 A" 1165 -10 A" 1175  
14 A" 784        
15 A" 136        
The calculated vibrational frequencies were scaled by 0.9252

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.