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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 -1 A1 3094  
2 A1 3064 -7 A1 3071  
3 A1 1918 58 A1 1860  
4 A1 1420 5 A1 1415  
5 A1 1256 -15 A1 1271  
6 A1 1110 55 A1 1055  
7 A1 1019 9 A1 1010  
8 A1 952 -30 A1 982  
9 A1 592 -8 A1 600  
10 A2 926   A2    
11 A2 841   A2    
12 A2 558   A2    
13 A2 400   A2    
14 B1 887 49 B1 838  
15 B1 733 -4 B1 737  
16 B1 379 -9 B1 388  
17 B2 3090 4 B2 3086  
18 B2 3049 -0 B2 3049  
19 B2 1404 -47 B2 1451  
20 B2 1350 -44 B2 1394  
21 B2 1218 -89 B2 1307  
22 B2 1058 -36 B2 1094  
23 B2 801 -48 B2 849  
24 B2 354 -118 B2 472  
The calculated vibrational frequencies were scaled by 0.9694

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.