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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3035 3 Ag 3032  
2 Ag 2884 62 Ag 2822  
3 Ag 1655 -25 Ag 1680  
4 Ag 1428 2 Ag 1426  
5 Ag 1177 18 Ag 1159  
6 Ag 832 -22 Ag 854  
7 Ag 512 -18 Ag 530  
8 Au 1170 70 Au 1100  
9 Au 906 -94 Au 1000  
10 Au 345   Au   questionable (listed as 250)
11 B1g 3012 -7 B1g 3019  
12 B1g 1355 -22 B1g 1377  
13 B1g 1309 -49 B1g 1358  
14 B1g 1018   B1g    
15 B1g 546 -28 B1g 574  
16 B1u 2910 35 B1u 2875  
17 B1u 950 -6 B1u 956  
18 B1u 594 -28 B1u 622  
19 B1u 61 -47 B1u 108  
20 B2g 2911 34 B2g 2877  
21 B2g 940   B2g    
22 B2g 903 -82 B2g 985  
23 B2g 320 -83 B2g 403  
24 B2u 3034 -96 B2u 3130  
25 B2u 1613 -26 B2u 1639  
26 B2u 1337 140 B2u 1197  
27 B2u 1131 -62 B2u 1193  
28 B2u 917 -39 B2u 956  
29 B3g 1177   B3g    
30 B3g 681 -25 B3g 706  
31 B3u 3012 -7 B3u 3019  
32 B3u 2886 61 B3u 2825  
33 B3u 1430 -0 B3u 1430  
34 B3u 1376 -29 B3u 1405  
35 B3u 919 -116 B3u 1035  
36 B3u 873 -14 B3u 887  
The calculated vibrational frequencies were scaled by 0.9471

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.