return to home page

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

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

MP2=FULL/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3062 29 A' 3033  
2 A' 2963 9 A' 2954  
3 A' 1443 -10 A' 1453  
4 A' 1398 -10 A' 1408  
5 A' 1227 44 A' 1183  
6 A' 1147 30 A' 1117  
7 A' 920 18 A' 902  
8 A' 482 0 A' 482  
9 A" 3055 35 A" 3020  
10 A" 1432 -9 A" 1441  
11 A" 1097        
12 A" 122 -48 A" 170  
The calculated vibrational frequencies were scaled by 0.9481

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.