return to home page

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

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3108 75 A' 3033  
2 A' 2924 -30 A' 2954  
3 A' 1470 17 A' 1453  
4 A' 1350 -58 A' 1408  
5 A' 1134 -49 A' 1183  
6 A' 1030 -87 A' 1117  
7 A' 769 -133 A' 902  
8 A' 392 -90 A' 482  
9 A" 3090 70 A" 3020  
10 A" 1464 23 A" 1441  
11 A" 962        
12 A" 96 -74 A" 170  
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.