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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

wB97X-D/cc-pVDZ

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' 3205 3053   20 A'   3033  
2 A' 3082 2936   -18 A'   2954  
3 A' 1493 1422   -31 A'   1453  
4 A' 1457 1388   -20 A'   1408  
5 A' 1284 1223   40 A'   1183  
6 A' 1200 1143   26 A'   1117  
7 A' 962 917   15 A'   902  
8 A' 509 485   3 A'   482  
9 A" 3187 3036   16 A"   3020  
10 A" 1482 1412   -29 A"   1441  
11 A" 1131 1077           
12 A" 116 111   -59 A"   170  
The calculated vibrational frequencies were scaled by 0.9526

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.