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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3106 12 A1 3094  
2 A1 3082 11 A1 3071  
3 A1 1947 87 A1 1860  
4 A1 1431 16 A1 1415  
5 A1 1275 4 A1 1271  
6 A1 1115 60 A1 1055  
7 A1 1056 46 A1 1010  
8 A1 967 -15 A1 982  
9 A1 593 -7 A1 600  
10 A2 907   A2    
11 A2 831   A2    
12 A2 576   A2    
13 A2 431   A2    
14 B1 856 18 B1 838  
15 B1 722 -15 B1 737  
16 B1 374 -14 B1 388  
17 B2 3102 16 B2 3086  
18 B2 3067 18 B2 3049  
19 B2 1395 -56 B2 1451  
20 B2 1370 -24 B2 1394  
21 B2 1217 -90 B2 1307  
22 B2 1065 -29 B2 1094  
23 B2 798 -51 B2 849  
24 B2 364 -108 B2 472  
The calculated vibrational frequencies were scaled by 0.9897

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.