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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3073 41 Ag 3032  
2 Ag 2924 102 Ag 2822  
3 Ag 1706 26 Ag 1680  
4 Ag 1459 33 Ag 1426  
5 Ag 1147 -12 Ag 1159  
6 Ag 815 -39 Ag 854  
7 Ag 486 -44 Ag 530  
8 Au 1155 55 Au 1100  
9 Au 951 -49 Au 1000  
10 Au 353   Au   questionable (listed as 250)
11 B1g 3048 29 B1g 3019  
12 B1g 1346 -31 B1g 1377  
13 B1g 1290 -68 B1g 1358  
14 B1g 1006   B1g    
15 B1g 529 -45 B1g 574  
16 B1u 2998 123 B1u 2875  
17 B1u 937 -19 B1u 956  
18 B1u 597 -25 B1u 622  
19 B1u 83 -25 B1u 108  
20 B2g 2999 122 B2g 2877  
21 B2g 961   B2g    
22 B2g 921 -64 B2g 985  
23 B2g 361 -42 B2g 403  
24 B2u 3071 -59 B2u 3130  
25 B2u 1674 35 B2u 1639  
26 B2u 1332 135 B2u 1197  
27 B2u 1104 -89 B2u 1193  
28 B2u 907 -49 B2u 956  
29 B3g 1158   B3g    
30 B3g 672 -34 B3g 706  
31 B3u 3050 31 B3u 3019  
32 B3u 2926 101 B3u 2825  
33 B3u 1463 33 B3u 1430  
34 B3u 1367 -38 B3u 1405  
35 B3u 890 -145 B3u 1035  
36 B3u 859 -28 B3u 887  
The calculated vibrational frequencies were scaled by 0.883

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.