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Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

AM1

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' 3171 3024   -9 A'   3033  
2 A' 3112 2968   14 A'   2954  
3 A' 1683 1604   151 A'   1453  
4 A' 1424 1358   -50 A'   1408  
5 A' 1368 1305   122 A'   1183  
6 A' 1217 1161   44 A'   1117  
7 A' 1064 1015   113 A'   902  
8 A' 588 560   78 A'   482  
9 A" 3104 2960   -60 A"   3020  
10 A" 1355 1292   -149 A"   1441  
11 A" 1108 1057           
12 A" 15 15   -155 A"   170  
The calculated vibrational frequencies were scaled by 0.9535

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.