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

Compare vibrational frequencies in CCCBDB for CH2CH2OH (2-hydroxy ethyl radical)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3194 -432 A' 3626  
2 A 3077        
3 A 2965 122 A' 2843  
4 A 2719        
5 A 2647        
6 A 1436 81 A' 1355  
7 A 1363 191 A' 1173  
8 A 1341 301 A' 1040  
9 A 1194        
10 A 1114        
11 A 1012        
12 A 977 -2014 A" 2991  
13 A 891 -2032 A" 2922  
14 A 791        
15 A 409        
16 A 365        
17 A 276        
18 A 142        
The calculated vibrational frequencies were scaled by 0.9535

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.