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

Compare vibrational frequencies in CCCBDB for C6H6 (Fulvene)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3088 A1 3088  
2   -3051 A1 3051  
3   -3008 A1 3008  
4   -1632 A1 1632  
5   -1486 A1 1486  
6   -1449 A1 1449  
7   -1342 A1 1342  
8   -1082 A1 1082  
9   -986 A1 986  
10   -894 A1 894  
11   -641 A1 641  
12     A2    
13     A2    
14   -666 A2 666  
15   -494 A2 494  
16   -926 B1 926  
17   -907 B1 907  
18   -769 B1 769  
19   -613 B1 613  
20     B1    
21     B2    
22   -3104 B2 3104  
23   -3075 B2 3075  
24   -1550 B2 1550  
25   -1314 B2 1314  
26   -1232 B2 1232  
27   -1077 B2 1077  
28   -952 B2 952  
29   -795 B2 795  
30   -350 B2 350  
The calculated vibrational frequencies were scaled by 0.936

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.