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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3094 62 Ag 3032  
2 Ag 2934 112 Ag 2822  
3 Ag 1681 1 Ag 1680  
4 Ag 1486 60 Ag 1426  
5 Ag 1168 9 Ag 1159  
6 Ag 801 -53 Ag 854  
7 Ag 495 -35 Ag 530  
8 Au 1172 72 Au 1100  
9 Au 939 -61 Au 1000  
10 Au 351   Au   questionable (listed as 250)
11 B1g 3069 50 B1g 3019  
12 B1g 1342 -35 B1g 1377  
13 B1g 1311 -47 B1g 1358  
14 B1g 1008   B1g    
15 B1g 540 -34 B1g 574  
16 B1u 3004 129 B1u 2875  
17 B1u 944 -12 B1u 956  
18 B1u 599 -23 B1u 622  
19 B1u 84 -24 B1u 108  
20 B2g 3005 128 B2g 2877  
21 B2g 948   B2g    
22 B2g 930 -55 B2g 985  
23 B2g 358 -45 B2g 403  
24 B2u 3092 -38 B2u 3130  
25 B2u 1648 9 B2u 1639  
26 B2u 1333 136 B2u 1197  
27 B2u 1128 -65 B2u 1193  
28 B2u 897 -59 B2u 956  
29 B3g 1176   B3g    
30 B3g 667 -39 B3g 706  
31 B3u 3071 52 B3u 3019  
32 B3u 2936 111 B3u 2825  
33 B3u 1491 61 B3u 1430  
34 B3u 1386 -19 B3u 1405  
35 B3u 901 -134 B3u 1035  
36 B3u 848 -39 B3u 887  
The calculated vibrational frequencies were scaled by 0.9252

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.