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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

mPW1PW91/6-31G**

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' 3205 3050   17 A'   3033  
2 A' 3087 2937   -17 A'   2954  
3 A' 1501 1429   -24 A'   1453  
4 A' 1458 1388   -20 A'   1408  
5 A' 1262 1201   18 A'   1183  
6 A' 1196 1138   21 A'   1117  
7 A' 963 916   14 A'   902  
8 A' 500 476   -6 A'   482  
9 A" 3190 3035   15 A"   3020  
10 A" 1489 1417   -24 A"   1441  
11 A" 1140 1085           
12 A" 135 128   -42 A"   170  
The calculated vibrational frequencies were scaled by 0.9515

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.