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

Compare vibrational frequencies in CCCBDB for C6H8 (1,4-Cyclohexadiene)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3032 Ag 3032  
2   -2822 Ag 2822  
3   -1680 Ag 1680  
4   -1426 Ag 1426  
5   -1159 Ag 1159  
6   -854 Ag 854  
7   -530 Ag 530  
8   -1100 Au 1100  
9   -1000 Au 1000  
10     Au   questionable (listed as 250)
11   -3019 B1g 3019  
12   -1377 B1g 1377  
13   -1358 B1g 1358  
14     B1g    
15   -574 B1g 574  
16   -2875 B1u 2875  
17   -956 B1u 956  
18   -622 B1u 622  
19   -108 B1u 108  
20   -2877 B2g 2877  
21     B2g    
22   -985 B2g 985  
23   -403 B2g 403  
24   -3130 B2u 3130  
25   -1639 B2u 1639  
26   -1197 B2u 1197  
27   -1193 B2u 1193  
28   -956 B2u 956  
29     B3g    
30   -706 B3g 706  
31   -3019 B3u 3019  
32   -2825 B3u 2825  
33   -1430 B3u 1430  
34   -1405 B3u 1405  
35   -1035 B3u 1035  
36   -887 B3u 887  
The calculated vibrational frequencies were scaled by 0.974

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.