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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3095 1 A1 3094  
2 A1 3061 -10 A1 3071  
3 A1 1951 91 A1 1860  
4 A1 1431 16 A1 1415  
5 A1 1280 9 A1 1271  
6 A1 1102 47 A1 1055  
7 A1 1041 31 A1 1010  
8 A1 961 -21 A1 982  
9 A1 573 -27 A1 600  
10 A2 934   A2    
11 A2 849   A2    
12 A2 538   A2    
13 A2 346   A2    
14 B1 897 59 B1 838  
15 B1 742 5 B1 737  
16 B1 367 -21 B1 388  
17 B2 3090 4 B2 3086  
18 B2 3034 -15 B2 3049  
19 B2 1416 -35 B2 1451  
20 B2 1360 -34 B2 1394  
21 B2 1211 -96 B2 1307  
22 B2 1057 -37 B2 1094  
23 B2 769 -80 B2 849  
24 B2 292 -180 B2 472  
The calculated vibrational frequencies were scaled by 0.9657

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.