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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

wB97X-D/6-311G**

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' 3186 3047   14 A'   3033  
2 A' 3067 2933   -21 A'   2954  
3 A' 1488 1423   -30 A'   1453  
4 A' 1457 1393   -15 A'   1408  
5 A' 1277 1222   39 A'   1183  
6 A' 1202 1150   33 A'   1117  
7 A' 960 918   16 A'   902  
8 A' 512 490   8 A'   482  
9 A" 3163 3026   6 A"   3020  
10 A" 1475 1411   -30 A"   1441  
11 A" 1134 1085           
12 A" 126 121   -49 A"   170  
The calculated vibrational frequencies were scaled by 0.9565

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.