return to home page

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

Compare vibrational frequencies in CCCBDB for C2H5 (Ethyl radical)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3024 -9 A' 3033  
2 A' 2934 92 A' 2842  
3 A' 2850        
4 A' 1471        
5 A' 1430 -10 A' 1440  
6 A' 1389 23 A' 1366  
7 A' 1006 -132 A' 1138  
8 A' 972        
9 A' 439 -89 A' 528  
10 A" 3126 14 A" 3112  
11 A" 2976 -11 A" 2987  
12 A" 1478 38 A" 1440  
13 A" 1169 -6 A" 1175  
14 A" 805        
15 A" 96        
The calculated vibrational frequencies were scaled by 0.9496

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.