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

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

CCD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3036 4 Ag 3032  
2 Ag 2885 63 Ag 2822  
3 Ag 1699 19 Ag 1680  
4 Ag 1443 17 Ag 1426  
5 Ag 1188 29 Ag 1159  
6 Ag 834 -20 Ag 854  
7 Ag 519 -11 Ag 530  
8 Au 1185 85 Au 1100  
9 Au 928 -72 Au 1000  
10 Au 354   Au   questionable (listed as 250)
11 B1g 3012 -7 B1g 3019  
12 B1g 1375 -2 B1g 1377  
13 B1g 1326 -32 B1g 1358  
14 B1g 1021   B1g    
15 B1g 553 -21 B1g 574  
16 B1u 2907 32 B1u 2875  
17 B1u 964 8 B1u 956  
18 B1u 605 -17 B1u 622  
19 B1u 85 -23 B1u 108  
20 B2g 2908 31 B2g 2877  
21 B2g 962   B2g    
22 B2g 915 -70 B2g 985  
23 B2g 335 -68 B2g 403  
24 B2u 3034 -96 B2u 3130  
25 B2u 1658 19 B2u 1639  
26 B2u 1355 158 B2u 1197  
27 B2u 1144 -49 B2u 1193  
28 B2u 921 -35 B2u 956  
29 B3g 1189   B3g    
30 B3g 694 -12 B3g 706  
31 B3u 3013 -6 B3u 3019  
32 B3u 2887 62 B3u 2825  
33 B3u 1444 14 B3u 1430  
34 B3u 1392 -13 B3u 1405  
35 B3u 934 -101 B3u 1035  
36 B3u 873 -14 B3u 887  
The calculated vibrational frequencies were scaled by 0.9551

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.