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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

MP2=FULL/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' 3235 3074   41 A'   3033  
2 A' 3103 2948   -6 A'   2954  
3 A' 1561 1483   30 A'   1453  
4 A' 1499 1425   17 A'   1408  
5 A' 1302 1237   54 A'   1183  
6 A' 1181 1122   5 A'   1117  
7 A' 873 829   -73 A'   902  
8 A' 468 445   -37 A'   482  
9 A" 3215 3055   35 A"   3020  
10 A" 1547 1470   29 A"   1441  
11 A" 1151 1094           
12 A" 122 116   -54 A"   170  
The calculated vibrational frequencies were scaled by 0.9501

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.