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

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

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3026 -6 Ag 3032  
2 Ag 2862 40 Ag 2822  
3 Ag 1674 -6 Ag 1680  
4 Ag 1490 64 Ag 1426  
5 Ag 1218 59 Ag 1159  
6 Ag 817 -37 Ag 854  
7 Ag 531 1 Ag 530  
8 Au 1191 91 Au 1100  
9 Au 946 -54 Au 1000  
10 Au 354   Au   questionable (listed as 250)
11 B1g 2997 -22 B1g 3019  
12 B1g 1377 -0 B1g 1377  
13 B1g 1353 -5 B1g 1358  
14 B1g 1040   B1g    
15 B1g 563 -11 B1g 574  
16 B1u 2877 2 B1u 2875  
17 B1u 1005 49 B1u 956  
18 B1u 626 4 B1u 622  
19 B1u 74 -34 B1u 108  
20 B2g 2878 1 B2g 2877  
21 B2g 1002   B2g    
22 B2g 931 -54 B2g 985  
23 B2g 356 -47 B2g 403  
24 B2u 3022 -108 B2u 3130  
25 B2u 1639 0 B2u 1639  
26 B2u 1356 159 B2u 1197  
27 B2u 1176 -17 B2u 1193  
28 B2u 913 -43 B2u 956  
29 B3g 1197   B3g    
30 B3g 706 -0 B3g 706  
31 B3u 2998 -21 B3u 3019  
32 B3u 2863 38 B3u 2825  
33 B3u 1494 64 B3u 1430  
34 B3u 1415 10 B3u 1405  
35 B3u 956 -79 B3u 1035  
36 B3u 862 -25 B3u 887  
The calculated vibrational frequencies were scaled by 0.9636

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.