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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3063 -31 A1 3094  
2 A1 3029 -42 A1 3071  
3 A1 1983 123 A1 1860  
4 A1 1446 31 A1 1415  
5 A1 1259 -12 A1 1271  
6 A1 1116 61 A1 1055  
7 A1 970 -40 A1 1010  
8 A1 965 -17 A1 982  
9 A1 606 6 A1 600  
10 A2 983   A2    
11 A2 868   A2    
12 A2 572   A2    
13 A2 409   A2    
14 B1 942 104 B1 838  
15 B1 750 13 B1 737  
16 B1 388 0 B1 388  
17 B2 3059 -27 B2 3086  
18 B2 3013 -36 B2 3049  
19 B2 1481 30 B2 1451  
20 B2 1386 -8 B2 1394  
21 B2 1230 -77 B2 1307  
22 B2 1087 -7 B2 1094  
23 B2 814 -35 B2 849  
24 B2 297 -175 B2 472  
The calculated vibrational frequencies were scaled by 0.9044

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.