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

Compare vibrational frequencies in CCCBDB for C6H5O (phenoxy radical)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3100 10 A1 3090  
2 A1 3086 21 A1 3065  
3 A1 3073 55 A1 3018  
4 A1 1489 -61 A1 1550  
5 A1 1381 -100 A1 1481  
6 A1 1134 -263 A1 1397  
7 A1 1017 -150 A1 1167  
8 A1 959 -79 A1 1038  
9 A1 881 -96 A1 977  
10 A1 759 -54 A1 813  
11 A1 477 -38 A1 515  
12 A2 899        
13 A2 745        
14 A2 288        
15 B1 932 -84 B1 1016  
16 B1 854 -44 B1 898  
17 B1 702 -82 B1 784  
18 B1 628 -7 B1 635  
19 B1 438 -34 B1 472  
20 B1 186        
21 B2 3091 17 B2 3074  
22 B2 3078 24 B2 3054  
23 B2 1477 -38 B2 1515  
24 B2 1365 -76 B2 1441  
25 B2 1234 -84 B2 1318  
26 B2 1155 -111 B2 1266  
27 B2 1099 -41 B2 1140  
28 B2 1021 -51 B2 1072  
29 B2 564 -52 B2 616  
30 B2 363 -83 B2 446  
The calculated vibrational frequencies were scaled by 0.8924

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.