return to home page

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

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

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3042 10 Ag 3032  
2 Ag 2891 69 Ag 2822  
3 Ag 1656 -24 Ag 1680  
4 Ag 1432 6 Ag 1426  
5 Ag 1179 20 Ag 1159  
6 Ag 832 -22 Ag 854  
7 Ag 512 -18 Ag 530  
8 Au 1173 73 Au 1100  
9 Au 907 -93 Au 1000  
10 Au 345   Au   questionable (listed as 250)
11 B1g 3019 0 B1g 3019  
12 B1g 1356 -21 B1g 1377  
13 B1g 1312 -46 B1g 1358  
14 B1g 1019   B1g    
15 B1g 546 -28 B1g 574  
16 B1u 2917 42 B1u 2875  
17 B1u 952 -4 B1u 956  
18 B1u 595 -27 B1u 622  
19 B1u 59 -49 B1u 108  
20 B2g 2918 41 B2g 2877  
21 B2g 941   B2g    
22 B2g 904 -81 B2g 985  
23 B2g 319 -84 B2g 403  
24 B2u 3041 -89 B2u 3130  
25 B2u 1614 -25 B2u 1639  
26 B2u 1339 142 B2u 1197  
27 B2u 1133 -60 B2u 1193  
28 B2u 917 -39 B2u 956  
29 B3g 1179   B3g    
30 B3g 681 -25 B3g 706  
31 B3u 3019 0 B3u 3019  
32 B3u 2893 68 B3u 2825  
33 B3u 1434 4 B3u 1430  
34 B3u 1379 -26 B3u 1405  
35 B3u 920 -115 B3u 1035  
36 B3u 873 -14 B3u 887  
The calculated vibrational frequencies were scaled by 0.9503

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.