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

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3047 14 A' 3033  
2 A' 2943 -11 A' 2954  
3 A' 1426 -27 A' 1453  
4 A' 1389 -19 A' 1408  
5 A' 1201 18 A' 1183  
6 A' 1141 24 A' 1117  
7 A' 916 14 A' 902  
8 A' 479 -3 A' 482  
9 A" 3032 12 A" 3020  
10 A" 1414 -27 A" 1441  
11 A" 1090        
12 A" 125 -45 A" 170  
The calculated vibrational frequencies were scaled by 0.9592

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.