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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3076 44 Ag 3032  
2 Ag 2927 105 Ag 2822  
3 Ag 1699 19 Ag 1680  
4 Ag 1465 39 Ag 1426  
5 Ag 1152 -7 Ag 1159  
6 Ag 812 -42 Ag 854  
7 Ag 491 -39 Ag 530  
8 Au 1161 61 Au 1100  
9 Au 950 -50 Au 1000  
10 Au 354   Au   questionable (listed as 250)
11 B1g 3051 32 B1g 3019  
12 B1g 1347 -30 B1g 1377  
13 B1g 1297 -61 B1g 1358  
14 B1g 1008   B1g    
15 B1g 536 -38 B1g 574  
16 B1u 3001 126 B1u 2875  
17 B1u 940 -16 B1u 956  
18 B1u 598 -24 B1u 622  
19 B1u 84 -24 B1u 108  
20 B2g 3002 125 B2g 2877  
21 B2g 959   B2g    
22 B2g 925 -60 B2g 985  
23 B2g 361 -42 B2g 403  
24 B2u 3075 -55 B2u 3130  
25 B2u 1667 28 B2u 1639  
26 B2u 1334 137 B2u 1197  
27 B2u 1111 -82 B2u 1193  
28 B2u 906 -50 B2u 956  
29 B3g 1164   B3g    
30 B3g 672 -34 B3g 706  
31 B3u 3053 34 B3u 3019  
32 B3u 2929 104 B3u 2825  
33 B3u 1469 39 B3u 1430  
34 B3u 1372 -33 B3u 1405  
35 B3u 894 -141 B3u 1035  
36 B3u 858 -29 B3u 887  
The calculated vibrational frequencies were scaled by 0.885

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.