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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 3061 -33 A1 3094  
2 A1 3028 -43 A1 3071  
3 A1 1992 132 A1 1860  
4 A1 1445 30 A1 1415  
5 A1 1258 -13 A1 1271  
6 A1 1118 63 A1 1055  
7 A1 974 -36 A1 1010  
8 A1 967 -15 A1 982  
9 A1 608 8 A1 600  
10 A2 994   A2    
11 A2 874   A2    
12 A2 575   A2    
13 A2 412   A2    
14 B1 952 114 B1 838  
15 B1 756 19 B1 737  
16 B1 390 2 B1 388  
17 B2 3058 -28 B2 3086  
18 B2 3012 -37 B2 3049  
19 B2 1481 30 B2 1451  
20 B2 1387 -7 B2 1394  
21 B2 1231 -76 B2 1307  
22 B2 1089 -5 B2 1094  
23 B2 815 -34 B2 849  
24 B2 295 -177 B2 472  
The calculated vibrational frequencies were scaled by 0.9085

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.