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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

TPSSh/6-31+G**

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' 3182 3062   29 A'   3033  
2 A' 3067 2952   -2 A'   2954  
3 A' 1503 1446   -7 A'   1453  
4 A' 1449 1395   -13 A'   1408  
5 A' 1210 1165   -18 A'   1183  
6 A' 1143 1100   -17 A'   1117  
7 A' 908 874   -28 A'   902  
8 A' 476 458   -24 A'   482  
9 A" 3170 3051   31 A"   3020  
10 A" 1491 1435   -6 A"   1441  
11 A" 1125 1083           
12 A" 129 124   -46 A"   170  
The calculated vibrational frequencies were scaled by 0.9625

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.