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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3052 -42 A1 3094  
2 A1 3038 -33 A1 3071  
3 A1 1912 52 A1 1860  
4 A1 1396 -19 A1 1415  
5 A1 1179 -92 A1 1271  
6 A1 1079 24 A1 1055  
7 A1 942 -68 A1 1010  
8 A1 902 -80 A1 982  
9 A1 575 -25 A1 600  
10 A2 960   A2    
11 A2 842   A2    
12 A2 589   A2    
13 A2 432   A2    
14 B1 918 80 B1 838  
15 B1 725 -12 B1 737  
16 B1 368 -20 B1 388  
17 B2 3046 -40 B2 3086  
18 B2 3024 -25 B2 3049  
19 B2 1459 8 B2 1451  
20 B2 1345 -49 B2 1394  
21 B2 1178 -129 B2 1307  
22 B2 1056 -38 B2 1094  
23 B2 793 -56 B2 849  
24 B2 389 -83 B2 472  
The calculated vibrational frequencies were scaled by 0.8165

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.