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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 3065 -29 A1 3094  
2 A1 3032 -39 A1 3071  
3 A1 1956 96 A1 1860  
4 A1 1426 11 A1 1415  
5 A1 1241 -30 A1 1271  
6 A1 1100 45 A1 1055  
7 A1 955 -55 A1 1010  
8 A1 951 -31 A1 982  
9 A1 595 -5 A1 600  
10 A2 985   A2    
11 A2 870   A2    
12 A2 557   A2    
13 A2 381   A2    
14 B1 946 108 B1 838  
15 B1 753 16 B1 737  
16 B1 384 -4 B1 388  
17 B2 3062 -24 B2 3086  
18 B2 3016 -33 B2 3049  
19 B2 1457 6 B2 1451  
20 B2 1364 -30 B2 1394  
21 B2 1219 -88 B2 1307  
22 B2 1073 -21 B2 1094  
23 B2 798 -51 B2 849  
24 B2 244 -228 B2 472  
The calculated vibrational frequencies were scaled by 0.9034

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.