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

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

CCD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3017 -15 Ag 3032  
2 Ag 2877 55 Ag 2822  
3 Ag 1664 -16 Ag 1680  
4 Ag 1494 68 Ag 1426  
5 Ag 1227 68 Ag 1159  
6 Ag 792 -62 Ag 854  
7 Ag 530 0 Ag 530  
8 Au 1226 126 Au 1100  
9 Au 963 -37 Au 1000  
10 Au 358   Au   questionable (listed as 250)
11 B1g 2989 -30 B1g 3019  
12 B1g 1382 5 B1g 1377  
13 B1g 1335 -23 B1g 1358  
14 B1g 1011   B1g    
15 B1g 564 -10 B1g 574  
16 B1u 2894 19 B1u 2875  
17 B1u 988 32 B1u 956  
18 B1u 622 -0 B1u 622  
19 B1u 79 -29 B1u 108  
20 B2g 2894 17 B2g 2877  
21 B2g 997   B2g    
22 B2g 939 -46 B2g 985  
23 B2g 366 -37 B2g 403  
24 B2u 3013 -117 B2u 3130  
25 B2u 1630 -9 B2u 1639  
26 B2u 1340 143 B2u 1197  
27 B2u 1184 -9 B2u 1193  
28 B2u 883 -73 B2u 956  
29 B3g 1227   B3g    
30 B3g 705 -1 B3g 706  
31 B3u 2990 -29 B3u 3019  
32 B3u 2878 53 B3u 2825  
33 B3u 1499 69 B3u 1430  
34 B3u 1416 11 B3u 1405  
35 B3u 957 -78 B3u 1035  
36 B3u 828 -59 B3u 887  
The calculated vibrational frequencies were scaled by 0.9565

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.