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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

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

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' 3097 3065   32 A'   3033  
2 A' 2981 2950   -4 A'   2954  
3 A' 1427 1413   -40 A'   1453  
4 A' 1378 1364   -44 A'   1408  
5 A' 1175 1162   -21 A'   1183  
6 A' 1115 1104   -13 A'   1117  
7 A' 867 858   -44 A'   902  
8 A' 476 471   -11 A'   482  
9 A" 3082 3050   30 A"   3020  
10 A" 1415 1400   -41 A"   1441  
11 A" 1074 1063           
12 A" 125 124   -46 A"   170  
The calculated vibrational frequencies were scaled by 0.9897

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.