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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3089 -5 A1 3094  
2 A1 3065 -6 A1 3071  
3 A1 1946 86 A1 1860  
4 A1 1439 24 A1 1415  
5 A1 1276 5 A1 1271  
6 A1 1122 67 A1 1055  
7 A1 1043 33 A1 1010  
8 A1 967 -15 A1 982  
9 A1 598 -2 A1 600  
10 A2 928   A2    
11 A2 838   A2    
12 A2 573   A2    
13 A2 421   A2    
14 B1 882 44 B1 838  
15 B1 727 -10 B1 737  
16 B1 380 -8 B1 388  
17 B2 3085 -1 B2 3086  
18 B2 3050 1 B2 3049  
19 B2 1426 -25 B2 1451  
20 B2 1378 -16 B2 1394  
21 B2 1232 -75 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 809 -40 B2 849  
24 B2 389 -83 B2 472  
The calculated vibrational frequencies were scaled by 0.9608

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.