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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 3021 -11 Ag 3032  
2 Ag 2880 58 Ag 2822  
3 Ag 1658 -22 Ag 1680  
4 Ag 1496 70 Ag 1426  
5 Ag 1228 69 Ag 1159  
6 Ag 791 -63 Ag 854  
7 Ag 531 1 Ag 530  
8 Au 1228 128 Au 1100  
9 Au 963 -37 Au 1000  
10 Au 358   Au   questionable (listed as 250)
11 B1g 2993 -26 B1g 3019  
12 B1g 1383 6 B1g 1377  
13 B1g 1335 -23 B1g 1358  
14 B1g 1011   B1g    
15 B1g 564 -10 B1g 574  
16 B1u 2896 21 B1u 2875  
17 B1u 989 33 B1u 956  
18 B1u 624 2 B1u 622  
19 B1u 80 -28 B1u 108  
20 B2g 2897 20 B2g 2877  
21 B2g 995   B2g    
22 B2g 941 -44 B2g 985  
23 B2g 366 -37 B2g 403  
24 B2u 3018 -112 B2u 3130  
25 B2u 1624 -15 B2u 1639  
26 B2u 1340 143 B2u 1197  
27 B2u 1186 -7 B2u 1193  
28 B2u 882 -74 B2u 956  
29 B3g 1230   B3g    
30 B3g 707 1 B3g 706  
31 B3u 2995 -24 B3u 3019  
32 B3u 2881 56 B3u 2825  
33 B3u 1502 72 B3u 1430  
34 B3u 1418 13 B3u 1405  
35 B3u 958 -77 B3u 1035  
36 B3u 827 -60 B3u 887  
The calculated vibrational frequencies were scaled by 0.9611

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.