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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3078 -16 A1 3094  
2 A1 3046 -25 A1 3071  
3 A1 1995 135 A1 1860  
4 A1 1441 26 A1 1415  
5 A1 1260 -11 A1 1271  
6 A1 1116 61 A1 1055  
7 A1 983 -27 A1 1010  
8 A1 969 -13 A1 982  
9 A1 604 4 A1 600  
10 A2 970   A2    
11 A2 864   A2    
12 A2 558   A2    
13 A2 386   A2    
14 B1 936 98 B1 838  
15 B1 748 11 B1 737  
16 B1 387 -1 B1 388  
17 B2 3075 -11 B2 3086  
18 B2 3030 -19 B2 3049  
19 B2 1478 27 B2 1451  
20 B2 1383 -11 B2 1394  
21 B2 1227 -80 B2 1307  
22 B2 1087 -7 B2 1094  
23 B2 808 -41 B2 849  
24 B2 263 -209 B2 472  
The calculated vibrational frequencies were scaled by 0.9106

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.