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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5O (phenoxy radical)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3090 A1 3090  
2   -3065 A1 3065  
3   -3018 A1 3018  
4   -1550 A1 1550  
5   -1481 A1 1481  
6   -1397 A1 1397  
7   -1167 A1 1167  
8   -1038 A1 1038  
9   -977 A1 977  
10   -813 A1 813  
11   -515 A1 515  
         
15   -1016 B1 1016  
16   -898 B1 898  
17   -784 B1 784  
18   -635 B1 635  
19   -472 B1 472  
         
21   -3074 B2 3074  
22   -3054 B2 3054  
23   -1515 B2 1515  
24   -1441 B2 1441  
25   -1318 B2 1318  
26   -1266 B2 1266  
27   -1140 B2 1140  
28   -1072 B2 1072  
29   -616 B2 616  
30   -446 B2 446  
The calculated vibrational frequencies were scaled by 0.976

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.