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

Compare vibrational frequencies in CCCBDB for C6H5O (phenoxy radical)

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3106 16 A1 3090  
2 A1 3097 32 A1 3065  
3 A1 3076 58 A1 3018  
4 A1 1567 17 A1 1550  
5 A1 1417 -64 A1 1481  
6 A1 1398 1 A1 1397  
7 A1 1124 -43 A1 1167  
8 A1 982 -56 A1 1038  
9 A1 929 -48 A1 977  
10 A1 760 -53 A1 813  
11 A1 507 -8 A1 515  
12 A2 942        
13 A2 775        
14 A2 355        
15 B1 913 -103 B1 1016  
16 B1 862 -36 B1 898  
17 B1 707 -77 B1 784  
18 B1 554 -81 B1 635  
19 B1 390 -82 B1 472  
20 B1 156        
21 B2 3104 30 B2 3074  
22 B2 3082 28 B2 3054  
23 B2 1531 16 B2 1515  
24 B2 1403 -38 B2 1441  
25 B2 1269 -49 B2 1318  
26 B2 1222 -44 B2 1266  
27 B2 1093 -47 B2 1140  
28 B2 1068 -4 B2 1072  
29 B2 571 -45 B2 616  
30 B2 434 -12 B2 446  
The calculated vibrational frequencies were scaled by 0.9423

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.