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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3095 63 Ag 3032  
2 Ag 2935 113 Ag 2822  
3 Ag 1693 13 Ag 1680  
4 Ag 1468 42 Ag 1426  
5 Ag 1158 -1 Ag 1159  
6 Ag 815 -39 Ag 854  
7 Ag 494 -36 Ag 530  
8 Au 1162 62 Au 1100  
9 Au 938 -62 Au 1000  
10 Au 352   Au   questionable (listed as 250)
11 B1g 3070 51 B1g 3019  
12 B1g 1343 -34 B1g 1377  
13 B1g 1299 -59 B1g 1358  
14 B1g 1013   B1g    
15 B1g 538 -36 B1g 574  
16 B1u 3007 132 B1u 2875  
17 B1u 938 -18 B1u 956  
18 B1u 595 -27 B1u 622  
19 B1u 86 -22 B1u 108  
20 B2g 3008 131 B2g 2877  
21 B2g 946   B2g    
22 B2g 926 -59 B2g 985  
23 B2g 360 -43 B2g 403  
24 B2u 3093 -37 B2u 3130  
25 B2u 1659 20 B2u 1639  
26 B2u 1331 134 B2u 1197  
27 B2u 1115 -78 B2u 1193  
28 B2u 908 -48 B2u 956  
29 B3g 1167   B3g    
30 B3g 667 -39 B3g 706  
31 B3u 3071 52 B3u 3019  
32 B3u 2938 113 B3u 2825  
33 B3u 1473 43 B3u 1430  
34 B3u 1377 -28 B3u 1405  
35 B3u 898 -137 B3u 1035  
36 B3u 861 -26 B3u 887  
The calculated vibrational frequencies were scaled by 0.9136

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.