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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

B3LYP/3-21G

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' 3170 3059   26 A'   3033  
2 A' 3076 2968   14 A'   2954  
3 A' 1553 1499   46 A'   1453  
4 A' 1457 1406   -2 A'   1408  
5 A' 1162 1122   -61 A'   1183  
6 A' 1095 1057   -60 A'   1117  
7 A' 874 843   -59 A'   902  
8 A' 447 431   -51 A'   482  
9 A" 3164 3053   33 A"   3020  
10 A" 1539 1485   44 A"   1441  
11 A" 1112 1073           
12 A" 134 129   -41 A"   170  
The calculated vibrational frequencies were scaled by 0.9649

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.