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

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

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3043 11 Ag 3032  
2 Ag 2905 83 Ag 2822  
3 Ag 1657 -23 Ag 1680  
4 Ag 1427 1 Ag 1426  
5 Ag 1159 0 Ag 1159  
6 Ag 828 -26 Ag 854  
7 Ag 500 -30 Ag 530  
8 Au 1165 65 Au 1100  
9 Au 918 -82 Au 1000  
10 Au 335   Au   questionable (listed as 250)
11 B1g 3007 -12 B1g 3019  
12 B1g 1363 -14 B1g 1377  
13 B1g 1289 -69 B1g 1358  
14 B1g 1013   B1g    
15 B1g 527 -47 B1g 574  
16 B1u 2950 75 B1u 2875  
17 B1u 956 -0 B1u 956  
18 B1u 610 -12 B1u 622  
19 B1u 87 -21 B1u 108  
20 B2g 2950 73 B2g 2877  
21 B2g 933   B2g    
22 B2g 904 -81 B2g 985  
23 B2g 335 -68 B2g 403  
24 B2u 3041 -89 B2u 3130  
25 B2u 1619 -20 B2u 1639  
26 B2u 1341 144 B2u 1197  
27 B2u 1113 -80 B2u 1193  
28 B2u 916 -40 B2u 956  
29 B3g 1178   B3g    
30 B3g 699 -7 B3g 706  
31 B3u 3007 -12 B3u 3019  
32 B3u 2906 81 B3u 2825  
33 B3u 1428 -2 B3u 1430  
34 B3u 1360 -45 B3u 1405  
35 B3u 899 -136 B3u 1035  
36 B3u 873 -14 B3u 887  
The calculated vibrational frequencies were scaled by 0.9494

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.