return to home page

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

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3095 62 A' 3033  
2 A' 2968 14 A' 2954  
3 A' 1493 40 A' 1453  
4 A' 1434 26 A' 1408  
5 A' 1245 62 A' 1183  
6 A' 1130 13 A' 1117  
7 A' 834 -68 A' 902  
8 A' 448 -34 A' 482  
9 A" 3076 56 A" 3020  
10 A" 1480 39 A" 1441  
11 A" 1101        
12 A" 117 -53 A" 170  
The calculated vibrational frequencies were scaled by 0.9568

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.