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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 3040 8 Ag 3032  
2 Ag 2882 60 Ag 2822  
3 Ag 1672 -8 Ag 1680  
4 Ag 1449 23 Ag 1426  
5 Ag 1190 31 Ag 1159  
6 Ag 835 -19 Ag 854  
7 Ag 516 -14 Ag 530  
8 Au 1174 74 Au 1100  
9 Au 930 -70 Au 1000  
10 Au 351   Au   questionable (listed as 250)
11 B1g 3018 -1 B1g 3019  
12 B1g 1365 -12 B1g 1377  
13 B1g 1324 -34 B1g 1358  
14 B1g 1027   B1g    
15 B1g 548 -26 B1g 574  
16 B1u 2909 34 B1u 2875  
17 B1u 972 16 B1u 956  
18 B1u 607 -15 B1u 622  
19 B1u 83 -25 B1u 108  
20 B2g 2910 33 B2g 2877  
21 B2g 962   B2g    
22 B2g 924 -61 B2g 985  
23 B2g 345 -58 B2g 403  
24 B2u 3038 -92 B2u 3130  
25 B2u 1631 -8 B2u 1639  
26 B2u 1351 154 B2u 1197  
27 B2u 1143 -50 B2u 1193  
28 B2u 923 -33 B2u 956  
29 B3g 1182   B3g    
30 B3g 693 -13 B3g 706  
31 B3u 3018 -1 B3u 3019  
32 B3u 2884 59 B3u 2825  
33 B3u 1452 22 B3u 1430  
34 B3u 1391 -14 B3u 1405  
35 B3u 927 -108 B3u 1035  
36 B3u 879 -8 B3u 887  
The calculated vibrational frequencies were scaled by 0.9422

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.