return to home page

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

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

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3051 19 Ag 3032  
2 Ag 2912 90 Ag 2822  
3 Ag 1643 -37 Ag 1680  
4 Ag 1503 77 Ag 1426  
5 Ag 1236 77 Ag 1159  
6 Ag 798 -56 Ag 854  
7 Ag 532 2 Ag 530  
8 Au 1228 128 Au 1100  
9 Au 967 -33 Au 1000  
10 Au 360   Au   questionable (listed as 250)
11 B1g 3023 4 B1g 3019  
12 B1g 1387 10 B1g 1377  
13 B1g 1332 -26 B1g 1358  
14 B1g 1019   B1g    
15 B1g 566 -8 B1g 574  
16 B1u 2934 59 B1u 2875  
17 B1u 998 42 B1u 956  
18 B1u 626 4 B1u 622  
19 B1u 62 -46 B1u 108  
20 B2g 2935 58 B2g 2877  
21 B2g 997   B2g    
22 B2g 952 -33 B2g 985  
23 B2g 363 -40 B2g 403  
24 B2u 3047 -83 B2u 3130  
25 B2u 1609 -30 B2u 1639  
26 B2u 1340 143 B2u 1197  
27 B2u 1188 -5 B2u 1193  
28 B2u 887 -69 B2u 956  
29 B3g 1231   B3g    
30 B3g 709 3 B3g 706  
31 B3u 3024 5 B3u 3019  
32 B3u 2914 89 B3u 2825  
33 B3u 1511 81 B3u 1430  
34 B3u 1423 18 B3u 1405  
35 B3u 958 -77 B3u 1035  
36 B3u 835 -52 B3u 887  
The calculated vibrational frequencies were scaled by 0.9548

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.