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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B1B95/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3102 8 A1 3094  
2 A1 3074 3 A1 3071  
3 A1 1972 112 A1 1860  
4 A1 1435 20 A1 1415  
5 A1 1272 1 A1 1271  
6 A1 1113 58 A1 1055  
7 A1 1050 40 A1 1010  
8 A1 968 -14 A1 982  
9 A1 588 -12 A1 600  
10 A2 934   A2    
11 A2 847   A2    
12 A2 582   A2    
13 A2 434   A2    
14 B1 882 44 B1 838  
15 B1 731 -6 B1 737  
16 B1 374 -14 B1 388  
17 B2 3098 12 B2 3086  
18 B2 3058 9 B2 3049  
19 B2 1423 -28 B2 1451  
20 B2 1378 -16 B2 1394  
21 B2 1219 -88 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 792 -57 B2 849  
24 B2 334 -138 B2 472  
The calculated vibrational frequencies were scaled by 0.9577

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.