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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3064 -30 A1 3094  
2 A1 3029 -42 A1 3071  
3 A1 1995 135 A1 1860  
4 A1 1449 34 A1 1415  
5 A1 1260 -11 A1 1271  
6 A1 1119 64 A1 1055  
7 A1 973 -37 A1 1010  
8 A1 967 -15 A1 982  
9 A1 609 9 A1 600  
10 A2 999   A2    
11 A2 879   A2    
12 A2 579   A2    
13 A2 415   A2    
14 B1 956 118 B1 838  
15 B1 759 22 B1 737  
16 B1 391 3 B1 388  
17 B2 3061 -25 B2 3086  
18 B2 3011 -38 B2 3049  
19 B2 1481 30 B2 1451  
20 B2 1390 -4 B2 1394  
21 B2 1235 -72 B2 1307  
22 B2 1091 -3 B2 1094  
23 B2 818 -31 B2 849  
24 B2 294 -178 B2 472  
The calculated vibrational frequencies were scaled by 0.9101

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.