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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

B3LYP/CEP-121G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3149 3052   19 A'   3033  
2 A' 3040 2947   -7 A'   2954  
3 A' 1491 1445   -8 A'   1453  
4 A' 1447 1403   -5 A'   1408  
5 A' 1216 1179   -4 A'   1183  
6 A' 1158 1122   5 A'   1117  
7 A' 916 888   -14 A'   902  
8 A' 479 464   -18 A'   482  
9 A" 3140 3044   24 A"   3020  
10 A" 1477 1432   -9 A"   1441  
11 A" 1128 1094           
12 A" 131 127   -43 A"   170  
The calculated vibrational frequencies were scaled by 0.9694

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.