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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3053 -41 A1 3094  
2 A1 3019 -52 A1 3071  
3 A1 1998 138 A1 1860  
4 A1 1440 25 A1 1415  
5 A1 1252 -19 A1 1271  
6 A1 1115 60 A1 1055  
7 A1 971 -39 A1 1010  
8 A1 963 -19 A1 982  
9 A1 604 4 A1 600  
10 A2 986   A2    
11 A2 878   A2    
12 A2 574   A2    
13 A2 407   A2    
14 B1 941 103 B1 838  
15 B1 761 24 B1 737  
16 B1 389 1 B1 388  
17 B2 3050 -36 B2 3086  
18 B2 3002 -47 B2 3049  
19 B2 1473 22 B2 1451  
20 B2 1379 -15 B2 1394  
21 B2 1230 -77 B2 1307  
22 B2 1087 -7 B2 1094  
23 B2 807 -42 B2 849  
24 B2 235 -237 B2 472  
The calculated vibrational frequencies were scaled by 0.9055

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.