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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

B3LYP/STO-3G

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' 3462 3090   57 A'   3033  
2 A' 3265 2914   -40 A'   2954  
3 A' 1637 1461   8 A'   1453  
4 A' 1535 1370   -38 A'   1408  
5 A' 1294 1155   -28 A'   1183  
6 A' 1192 1064   -53 A'   1117  
7 A' 970 866   -36 A'   902  
8 A' 461 412   -70 A'   482  
9 A" 3440 3070   50 A"   3020  
10 A" 1628 1453   12 A"   1441  
11 A" 1118 997           
12 A" 119 106   -64 A"   170  
The calculated vibrational frequencies were scaled by 0.8924

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.