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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 3058 26 Ag 3032  
2 Ag 2907 85 Ag 2822  
3 Ag 1629 -51 Ag 1680  
4 Ag 1462 36 Ag 1426  
5 Ag 1187 28 Ag 1159  
6 Ag 808 -46 Ag 854  
7 Ag 509 -21 Ag 530  
8 Au 1160 60 Au 1100  
9 Au 905 -95 Au 1000  
10 Au 334   Au   questionable (listed as 250)
11 B1g 3013 -6 B1g 3019  
12 B1g 1351 -26 B1g 1377  
13 B1g 1334 -24 B1g 1358  
14 B1g 1034   B1g    
15 B1g 537 -37 B1g 574  
16 B1u 2953 78 B1u 2875  
17 B1u 990 34 B1u 956  
18 B1u 621 -1 B1u 622  
19 B1u 42 -66 B1u 108  
20 B2g 2953 76 B2g 2877  
21 B2g 968   B2g    
22 B2g 897 -88 B2g 985  
23 B2g 328 -75 B2g 403  
24 B2u 3054 -76 B2u 3130  
25 B2u 1596 -43 B2u 1639  
26 B2u 1351 154 B2u 1197  
27 B2u 1144 -49 B2u 1193  
28 B2u 906 -50 B2u 956  
29 B3g 1175   B3g    
30 B3g 697 -9 B3g 706  
31 B3u 3014 -5 B3u 3019  
32 B3u 2908 83 B3u 2825  
33 B3u 1465 35 B3u 1430  
34 B3u 1381 -24 B3u 1405  
35 B3u 918 -117 B3u 1035  
36 B3u 862 -25 B3u 887  
The calculated vibrational frequencies were scaled by 0.9663

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.