return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3OO (methylperoxy radical)

LSDA/6-31G**

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3053 20 A' 3033  
2 A' 2929 -25 A' 2954  
3 A' 1394 -59 A' 1453  
4 A' 1350 -58 A' 1408  
5 A' 1205 22 A' 1183  
6 A' 1120 3 A' 1117  
7 A' 916 14 A' 902  
8 A' 482 0 A' 482  
9 A" 3028 8 A" 3020  
10 A" 1379 -62 A" 1441  
11 A" 1054        
12 A" 126 -44 A" 170  
The calculated vibrational frequencies were scaled by 0.9813

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.