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

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

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3047 15 Ag 3032  
2 Ag 2904 82 Ag 2822  
3 Ag 1672 -8 Ag 1680  
4 Ag 1509 83 Ag 1426  
5 Ag 1239 80 Ag 1159  
6 Ag 797 -57 Ag 854  
7 Ag 535 5 Ag 530  
8 Au 1239 139 Au 1100  
9 Au 971 -29 Au 1000  
10 Au 361   Au   questionable (listed as 250)
11 B1g 3019 -0 B1g 3019  
12 B1g 1394 17 B1g 1377  
13 B1g 1346 -12 B1g 1358  
14 B1g 1019   B1g    
15 B1g 569 -5 B1g 574  
16 B1u 2921 46 B1u 2875  
17 B1u 997 41 B1u 956  
18 B1u 629 7 B1u 622  
19 B1u 81 -27 B1u 108  
20 B2g 2921 44 B2g 2877  
21 B2g 1003   B2g    
22 B2g 949 -36 B2g 985  
23 B2g 369 -34 B2g 403  
24 B2u 3043 -87 B2u 3130  
25 B2u 1638 -1 B2u 1639  
26 B2u 1351 154 B2u 1197  
27 B2u 1196 3 B2u 1193  
28 B2u 889 -67 B2u 956  
29 B3g 1240   B3g    
30 B3g 713 7 B3g 706  
31 B3u 3020 1 B3u 3019  
32 B3u 2905 80 B3u 2825  
33 B3u 1514 84 B3u 1430  
34 B3u 1429 24 B3u 1405  
35 B3u 966 -69 B3u 1035  
36 B3u 834 -53 B3u 887  
The calculated vibrational frequencies were scaled by 0.9692

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.