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

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

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3080 48 Ag 3032  
2 Ag 2921 99 Ag 2822  
3 Ag 1691 11 Ag 1680  
4 Ag 1437 11 Ag 1426  
5 Ag 1138 -21 Ag 1159  
6 Ag 824 -30 Ag 854  
7 Ag 491 -39 Ag 530  
8 Au 1143 43 Au 1100  
9 Au 937 -63 Au 1000  
10 Au 354   Au   questionable (listed as 250)
11 B1g 3056 37 B1g 3019  
12 B1g 1331 -46 B1g 1377  
13 B1g 1279 -79 B1g 1358  
14 B1g 1008   B1g    
15 B1g 534 -40 B1g 574  
16 B1u 2991 116 B1u 2875  
17 B1u 922 -34 B1u 956  
18 B1u 588 -34 B1u 622  
19 B1u 86 -22 B1u 108  
20 B2g 2992 115 B2g 2877  
21 B2g 947   B2g    
22 B2g 911 -74 B2g 985  
23 B2g 362 -41 B2g 403  
24 B2u 3079 -51 B2u 3130  
25 B2u 1657 18 B2u 1639  
26 B2u 1316 119 B2u 1197  
27 B2u 1094 -99 B2u 1193  
28 B2u 910 -46 B2u 956  
29 B3g 1144   B3g    
30 B3g 663 -43 B3g 706  
31 B3u 3058 39 B3u 3019  
32 B3u 2924 99 B3u 2825  
33 B3u 1442 12 B3u 1430  
34 B3u 1354 -51 B3u 1405  
35 B3u 889 -146 B3u 1035  
36 B3u 865 -22 B3u 887  
The calculated vibrational frequencies were scaled by 0.8955

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.