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

Compare vibrational frequencies in CCCBDB for C6H4 (Benzyne)

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 -2 A1 3094  
2 A1 3067 -4 A1 3071  
3 A1 1946 86 A1 1860  
4 A1 1443 28 A1 1415  
5 A1 1277 6 A1 1271  
6 A1 1126 71 A1 1055  
7 A1 1044 34 A1 1010  
8 A1 969 -13 A1 982  
9 A1 598 -2 A1 600  
10 A2 924   A2    
11 A2 837   A2    
12 A2 572   A2    
13 A2 420   A2    
14 B1 878 40 B1 838  
15 B1 726 -11 B1 737  
16 B1 380 -8 B1 388  
17 B2 3088 2 B2 3086  
18 B2 3052 3 B2 3049  
19 B2 1429 -22 B2 1451  
20 B2 1382 -12 B2 1394  
21 B2 1235 -72 B2 1307  
22 B2 1073 -21 B2 1094  
23 B2 810 -39 B2 849  
24 B2 390 -82 B2 472  
The calculated vibrational frequencies were scaled by 0.9603

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.