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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 5 A1 3094  
2 A1 3073 2 A1 3071  
3 A1 1965 105 A1 1860  
4 A1 1444 29 A1 1415  
5 A1 1280 9 A1 1271  
6 A1 1122 67 A1 1055  
7 A1 1048 38 A1 1010  
8 A1 971 -11 A1 982  
9 A1 593 -7 A1 600  
10 A2 929   A2    
11 A2 836   A2    
12 A2 579   A2    
13 A2 434   A2    
14 B1 883 45 B1 838  
15 B1 721 -16 B1 737  
16 B1 375 -13 B1 388  
17 B2 3095 9 B2 3086  
18 B2 3058 9 B2 3049  
19 B2 1440 -11 B2 1451  
20 B2 1389 -5 B2 1394  
21 B2 1227 -80 B2 1307  
22 B2 1075 -19 B2 1094  
23 B2 806 -43 B2 849  
24 B2 388 -84 B2 472  
The calculated vibrational frequencies were scaled by 0.9586

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.