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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

CCD/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' 3175 3046   13 A'   3033  
2 A' 3060 2936   -18 A'   2954  
3 A' 1544 1481   28 A'   1453  
4 A' 1485 1425   17 A'   1408  
5 A' 1226 1176   -7 A'   1183  
6 A' 1174 1127   10 A'   1117  
7 A' 900 864   -38 A'   902  
8 A' 470 451   -31 A'   482  
9 A" 3158 3030   10 A"   3020  
10 A" 1528 1466   25 A"   1441  
11 A" 1153 1107           
12 A" 139 134   -36 A"   170  
The calculated vibrational frequencies were scaled by 0.9595

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.