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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 3046 14 Ag 3032  
2 Ag 2884 62 Ag 2822  
3 Ag 1659 -21 Ag 1680  
4 Ag 1431 5 Ag 1426  
5 Ag 1173 14 Ag 1159  
6 Ag 827 -27 Ag 854  
7 Ag 509 -21 Ag 530  
8 Au 1159 59 Au 1100  
9 Au 927 -73 Au 1000  
10 Au 344   Au   questionable (listed as 250)
11 B1g 3024 5 B1g 3019  
12 B1g 1353 -24 B1g 1377  
13 B1g 1307 -51 B1g 1358  
14 B1g 1013   B1g    
15 B1g 542 -32 B1g 574  
16 B1u 2915 40 B1u 2875  
17 B1u 959 3 B1u 956  
18 B1u 599 -23 B1u 622  
19 B1u 78 -30 B1u 108  
20 B2g 2916 39 B2g 2877  
21 B2g 945   B2g    
22 B2g 921 -64 B2g 985  
23 B2g 330 -73 B2g 403  
24 B2u 3045 -85 B2u 3130  
25 B2u 1618 -21 B2u 1639  
26 B2u 1336 139 B2u 1197  
27 B2u 1125 -68 B2u 1193  
28 B2u 913 -43 B2u 956  
29 B3g 1168   B3g    
30 B3g 687 -19 B3g 706  
31 B3u 3024 5 B3u 3019  
32 B3u 2885 60 B3u 2825  
33 B3u 1433 3 B3u 1430  
34 B3u 1378 -27 B3u 1405  
35 B3u 915 -120 B3u 1035  
36 B3u 870 -17 B3u 887  
The calculated vibrational frequencies were scaled by 0.9344

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.