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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 -1 A1 3094  
2 A1 3057 -14 A1 3071  
3 A1 1948 88 A1 1860  
4 A1 1436 21 A1 1415  
5 A1 1262 -9 A1 1271  
6 A1 1137 82 A1 1055  
7 A1 990 -20 A1 1010  
8 A1 957 -25 A1 982  
9 A1 615 15 A1 600  
10 A2 998   A2    
11 A2 894   A2    
12 A2 589   A2    
13 A2 450   A2    
14 B1 969 131 B1 838  
15 B1 773 36 B1 737  
16 B1 401 13 B1 388  
17 B2 3089 3 B2 3086  
18 B2 3038 -11 B2 3049  
19 B2 1462 11 B2 1451  
20 B2 1379 -15 B2 1394  
21 B2 1235 -72 B2 1307  
22 B2 1089 -5 B2 1094  
23 B2 833 -16 B2 849  
24 B2 385 -87 B2 472  
The calculated vibrational frequencies were scaled by 0.9125

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.