return to home page

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

Compare vibrational frequencies in CCCBDB for CH3C(O)OO (acetyl peroxy radical)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
3   -1861 A' 1861  
4   -1427 A' 1427  
5   -1372 A' 1372  
6   -1141 A' 1141  
7   -1106 A' 1106  
8   -983 A' 983  
9   -743 A' 743  
10   -642 A' 642  
11   -500 A' 500  
12   -348 A' 348  
         
14   -1435 A" 1435  
15   -1033 A" 1033  
16   -539 A" 539  
The calculated vibrational frequencies were scaled by 0.965

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.