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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/cc-pVQZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3059 -35 A1 3094  
2 A1 3024 -47 A1 3071  
3 A1 1987 127 A1 1860  
4 A1 1446 31 A1 1415  
5 A1 1258 -13 A1 1271  
6 A1 1116 61 A1 1055  
7 A1 970 -40 A1 1010  
8 A1 964 -18 A1 982  
9 A1 608 8 A1 600  
10 A2 998   A2    
11 A2 877   A2    
12 A2 578   A2    
13 A2 416   A2    
14 B1 956 118 B1 838  
15 B1 758 21 B1 737  
16 B1 390 2 B1 388  
17 B2 3056 -30 B2 3086  
18 B2 3008 -41 B2 3049  
19 B2 1477 26 B2 1451  
20 B2 1388 -6 B2 1394  
21 B2 1232 -75 B2 1307  
22 B2 1089 -5 B2 1094  
23 B2 817 -32 B2 849  
24 B2 299 -173 B2 472  
The calculated vibrational frequencies were scaled by 0.9084

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.