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

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3093 60 A' 3033  
2 A' 2937 -17 A' 2954  
3 A' 1481 28 A' 1453  
4 A' 1451 43 A' 1408  
5 A' 1343 160 A' 1183  
6 A' 1143 26 A' 1117  
7 A' 852 -50 A' 902  
8 A' 446 -36 A' 482  
9 A" 3072 52 A" 3020  
10 A" 1459 18 A" 1441  
11 A" 1104        
12 A" 118 -52 A" 170  
The calculated vibrational frequencies were scaled by 0.976

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.