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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3115 21 A1 3094  
2 A1 3091 20 A1 3071  
3 A1 1954 94 A1 1860  
4 A1 1432 17 A1 1415  
5 A1 1271 0 A1 1271  
6 A1 1120 65 A1 1055  
7 A1 1044 34 A1 1010  
8 A1 968 -14 A1 982  
9 A1 600 0 A1 600  
10 A2 939   A2    
11 A2 834   A2    
12 A2 582   A2    
13 A2 423   A2    
14 B1 884 46 B1 838  
15 B1 721 -16 B1 737  
16 B1 383 -5 B1 388  
17 B2 3112 26 B2 3086  
18 B2 3076 27 B2 3049  
19 B2 1419 -32 B2 1451  
20 B2 1373 -21 B2 1394  
21 B2 1221 -86 B2 1307  
22 B2 1070 -24 B2 1094  
23 B2 811 -38 B2 849  
24 B2 390 -82 B2 472  
The calculated vibrational frequencies were scaled by 0.9704

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.