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

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

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3022 -10 Ag 3032  
2 Ag 2859 37 Ag 2822  
3 Ag 1681 1 Ag 1680  
4 Ag 1487 61 Ag 1426  
5 Ag 1216 57 Ag 1159  
6 Ag 819 -35 Ag 854  
7 Ag 530 -0 Ag 530  
8 Au 1189 89 Au 1100  
9 Au 945 -55 Au 1000  
10 Au 353   Au   questionable (listed as 250)
11 B1g 2993 -26 B1g 3019  
12 B1g 1375 -2 B1g 1377  
13 B1g 1354 -4 B1g 1358  
14 B1g 1039   B1g    
15 B1g 562 -12 B1g 574  
16 B1u 2875 0 B1u 2875  
17 B1u 1003 47 B1u 956  
18 B1u 623 1 B1u 622  
19 B1u 72 -36 B1u 108  
20 B2g 2876 -1 B2g 2877  
21 B2g 1003   B2g    
22 B2g 928 -57 B2g 985  
23 B2g 355 -48 B2g 403  
24 B2u 3017 -113 B2u 3130  
25 B2u 1646 7 B2u 1639  
26 B2u 1357 160 B2u 1197  
27 B2u 1174 -19 B2u 1193  
28 B2u 914 -42 B2u 956  
29 B3g 1194   B3g    
30 B3g 703 -3 B3g 706  
31 B3u 2994 -25 B3u 3019  
32 B3u 2860 35 B3u 2825  
33 B3u 1491 61 B3u 1430  
34 B3u 1413 8 B3u 1405  
35 B3u 955 -80 B3u 1035  
36 B3u 863 -24 B3u 887  
The calculated vibrational frequencies were scaled by 0.9595

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.