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

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

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3057 25 Ag 3032  
2 Ag 2896 74 Ag 2822  
3 Ag 1680 0 Ag 1680  
4 Ag 1446 20 Ag 1426  
5 Ag 1182 23 Ag 1159  
6 Ag 825 -29 Ag 854  
7 Ag 515 -15 Ag 530  
8 Au 1155 55 Au 1100  
9 Au 931 -69 Au 1000  
10 Au 343   Au   questionable (listed as 250)
11 B1g 3034 15 B1g 3019  
12 B1g 1370 -7 B1g 1377  
13 B1g 1324 -34 B1g 1358  
14 B1g 1015   B1g    
15 B1g 548 -26 B1g 574  
16 B1u 2918 43 B1u 2875  
17 B1u 966 10 B1u 956  
18 B1u 604 -18 B1u 622  
19 B1u 75 -33 B1u 108  
20 B2g 2919 42 B2g 2877  
21 B2g 942   B2g    
22 B2g 917 -68 B2g 985  
23 B2g 291 -112 B2g 403  
24 B2u 3055 -75 B2u 3130  
25 B2u 1638 -1 B2u 1639  
26 B2u 1351 154 B2u 1197  
27 B2u 1138 -55 B2u 1193  
28 B2u 914 -42 B2u 956  
29 B3g 1166   B3g    
30 B3g 686 -20 B3g 706  
31 B3u 3034 15 B3u 3019  
32 B3u 2897 72 B3u 2825  
33 B3u 1447 17 B3u 1430  
34 B3u 1393 -12 B3u 1405  
35 B3u 926 -109 B3u 1035  
36 B3u 867 -20 B3u 887  
The calculated vibrational frequencies were scaled by 0.9454

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.