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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3063 31 Ag 3032  
2 Ag 2934 112 Ag 2822  
3 Ag 1622 -58 Ag 1680  
4 Ag 1491 65 Ag 1426  
5 Ag 1144 -15 Ag 1159  
6 Ag 799 -55 Ag 854  
7 Ag 484 -46 Ag 530  
8 Au 1172 72 Au 1100  
9 Au 941 -59 Au 1000  
10 Au 348   Au   questionable (listed as 250)
11 B1g 3043 24 B1g 3019  
12 B1g 1355 -22 B1g 1377  
13 B1g 1304 -54 B1g 1358  
14 B1g 1010   B1g    
15 B1g 531 -43 B1g 574  
16 B1u 3017 142 B1u 2875  
17 B1u 951 -5 B1u 956  
18 B1u 595 -27 B1u 622  
19 B1u 71 -37 B1u 108  
20 B2g 3017 140 B2g 2877  
21 B2g 954   B2g    
22 B2g 933 -52 B2g 985  
23 B2g 350 -53 B2g 403  
24 B2u 3062 -68 B2u 3130  
25 B2u 1590 -49 B2u 1639  
26 B2u 1343 146 B2u 1197  
27 B2u 1106 -87 B2u 1193  
28 B2u 895 -61 B2u 956  
29 B3g 1176   B3g    
30 B3g 662 -44 B3g 706  
31 B3u 3044 25 B3u 3019  
32 B3u 2935 110 B3u 2825  
33 B3u 1494 64 B3u 1430  
34 B3u 1375 -30 B3u 1405  
35 B3u 895 -140 B3u 1035  
36 B3u 856 -31 B3u 887  
The calculated vibrational frequencies were scaled by 0.8719

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.