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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

BLYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 15 A1 3094  
2 A1 3082 11 A1 3071  
3 A1 1936 76 A1 1860  
4 A1 1427 12 A1 1415  
5 A1 1261 -10 A1 1271  
6 A1 1127 72 A1 1055  
7 A1 1044 34 A1 1010  
8 A1 961 -21 A1 982  
9 A1 603 3 A1 600  
10 A2 908   A2    
11 A2 835   A2    
12 A2 576   A2    
13 A2 427   A2    
14 B1 858 20 B1 838  
15 B1 729 -8 B1 737  
16 B1 381 -7 B1 388  
17 B2 3104 18 B2 3086  
18 B2 3066 17 B2 3049  
19 B2 1388 -63 B2 1451  
20 B2 1357 -37 B2 1394  
21 B2 1229 -78 B2 1307  
22 B2 1066 -28 B2 1094  
23 B2 809 -40 B2 849  
24 B2 367 -105 B2 472  
The calculated vibrational frequencies were scaled by 0.9945

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.