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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3072 -22 A1 3094  
2 A1 3036 -35 A1 3071  
3 A1 1986 126 A1 1860  
4 A1 1446 31 A1 1415  
5 A1 1263 -8 A1 1271  
6 A1 1118 63 A1 1055  
7 A1 982 -28 A1 1010  
8 A1 966 -16 A1 982  
9 A1 603 3 A1 600  
10 A2 994   A2    
11 A2 873   A2    
12 A2 571   A2    
13 A2 402   A2    
14 B1 950 112 B1 838  
15 B1 753 16 B1 737  
16 B1 388 0 B1 388  
17 B2 3069 -17 B2 3086  
18 B2 3021 -28 B2 3049  
19 B2 1478 27 B2 1451  
20 B2 1388 -6 B2 1394  
21 B2 1234 -73 B2 1307  
22 B2 1087 -7 B2 1094  
23 B2 811 -38 B2 849  
24 B2 281 -191 B2 472  
The calculated vibrational frequencies were scaled by 0.9042

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.