return to home page

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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3110 16 A1 3094  
2 A1 3083 12 A1 3071  
3 A1 1963 103 A1 1860  
4 A1 1440 25 A1 1415  
5 A1 1283 12 A1 1271  
6 A1 1117 62 A1 1055  
7 A1 1051 41 A1 1010  
8 A1 969 -13 A1 982  
9 A1 587 -13 A1 600  
10 A2 934   A2    
11 A2 840   A2    
12 A2 567   A2    
13 A2 424   A2    
14 B1 891 53 B1 838  
15 B1 723 -14 B1 737  
16 B1 373 -15 B1 388  
17 B2 3107 21 B2 3086  
18 B2 3068 19 B2 3049  
19 B2 1435 -16 B2 1451  
20 B2 1384 -10 B2 1394  
21 B2 1225 -82 B2 1307  
22 B2 1071 -23 B2 1094  
23 B2 796 -53 B2 849  
24 B2 370 -102 B2 472  
The calculated vibrational frequencies were scaled by 0.9566

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.