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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 11 A1 3094  
2 A1 3078 7 A1 3071  
3 A1 1944 84 A1 1860  
4 A1 1435 20 A1 1415  
5 A1 1273 2 A1 1271  
6 A1 1123 68 A1 1055  
7 A1 1043 33 A1 1010  
8 A1 966 -16 A1 982  
9 A1 598 -2 A1 600  
10 A2 933   A2    
11 A2 839   A2    
12 A2 566   A2    
13 A2 418   A2    
14 B1 890 52 B1 838  
15 B1 724 -13 B1 737  
16 B1 379 -9 B1 388  
17 B2 3102 16 B2 3086  
18 B2 3063 14 B2 3049  
19 B2 1420 -31 B2 1451  
20 B2 1376 -18 B2 1394  
21 B2 1231 -76 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 809 -40 B2 849  
24 B2 391 -81 B2 472  
The calculated vibrational frequencies were scaled by 0.9642

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.