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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

PBEPBEultrafine/6-31G*

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' 3113 3062   29 A'   3033  
2 A' 3000 2951   -3 A'   2954  
3 A' 1458 1434   -19 A'   1453  
4 A' 1401 1378   -30 A'   1408  
5 A' 1179 1160   -23 A'   1183  
6 A' 1116 1098   -19 A'   1117  
7 A' 873 859   -43 A'   902  
8 A' 476 469   -13 A'   482  
9 A" 3099 3048   28 A"   3020  
10 A" 1447 1423   -18 A"   1441  
11 A" 1087 1069           
12 A" 139 137   -33 A"   170  
The calculated vibrational frequencies were scaled by 0.9835

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.