return to home page

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

Compare vibrational frequencies in CCCBDB for C2H5 (Ethyl radical)

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3056 23 A' 3033  
2 A' 2971 129 A' 2842  
3 A' 2890        
4 A' 1463        
5 A' 1450 10 A' 1440  
6 A' 1385 19 A' 1366  
7 A' 1045 -93 A' 1138  
8 A' 971        
9 A' 438 -91 A' 528  
10 A" 3158 46 A" 3112  
11 A" 3013 26 A" 2987  
12 A" 1468 28 A" 1440  
13 A" 1177 2 A" 1175  
14 A" 793        
15 A" 152        
The calculated vibrational frequencies were scaled by 0.9422

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.