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

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3098 65 A' 3033  
2 A' 2951 -3 A' 2954  
3 A' 1474 21 A' 1453  
4 A' 1431 23 A' 1408  
5 A' 1329 146 A' 1183  
6 A' 1128 11 A' 1117  
7 A' 836 -66 A' 902  
8 A' 441 -41 A' 482  
9 A" 3080 60 A" 3020  
10 A" 1457 16 A" 1441  
11 A" 1092        
12 A" 114 -56 A" 170  
The calculated vibrational frequencies were scaled by 0.9631

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.