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

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

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3028 -4 Ag 3032  
2 Ag 2867 45 Ag 2822  
3 Ag 1644 -36 Ag 1680  
4 Ag 1483 57 Ag 1426  
5 Ag 1214 55 Ag 1159  
6 Ag 816 -38 Ag 854  
7 Ag 527 -3 Ag 530  
8 Au 1179 79 Au 1100  
9 Au 937 -63 Au 1000  
10 Au 350   Au   questionable (listed as 250)
11 B1g 2999 -20 B1g 3019  
12 B1g 1367 -10 B1g 1377  
13 B1g 1338 -20 B1g 1358  
14 B1g 1038   B1g    
15 B1g 559 -15 B1g 574  
16 B1u 2889 14 B1u 2875  
17 B1u 1004 48 B1u 956  
18 B1u 621 -1 B1u 622  
19 B1u 46 -62 B1u 108  
20 B2g 2889 12 B2g 2877  
21 B2g 995   B2g    
22 B2g 928 -57 B2g 985  
23 B2g 346 -57 B2g 403  
24 B2u 3024 -106 B2u 3130  
25 B2u 1609 -30 B2u 1639  
26 B2u 1345 148 B2u 1197  
27 B2u 1168 -25 B2u 1193  
28 B2u 909 -47 B2u 956  
29 B3g 1187   B3g    
30 B3g 700 -6 B3g 706  
31 B3u 3000 -19 B3u 3019  
32 B3u 2868 43 B3u 2825  
33 B3u 1489 59 B3u 1430  
34 B3u 1405 0 B3u 1405  
35 B3u 947 -88 B3u 1035  
36 B3u 861 -26 B3u 887  
The calculated vibrational frequencies were scaled by 0.9501

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.