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

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3049 17 Ag 3032  
2 Ag 2887 65 Ag 2822  
3 Ag 1655 -25 Ag 1680  
4 Ag 1494 68 Ag 1426  
5 Ag 1222 63 Ag 1159  
6 Ag 821 -33 Ag 854  
7 Ag 530 0 Ag 530  
8 Au 1188 88 Au 1100  
9 Au 942 -58 Au 1000  
10 Au 352   Au   questionable (listed as 250)
11 B1g 3020 1 B1g 3019  
12 B1g 1376 -1 B1g 1377  
13 B1g 1347 -11 B1g 1358  
14 B1g 1045   B1g    
15 B1g 563 -11 B1g 574  
16 B1u 2909 34 B1u 2875  
17 B1u 1010 54 B1u 956  
18 B1u 624 2 B1u 622  
19 B1u 47 -61 B1u 108  
20 B2g 2910 33 B2g 2877  
21 B2g 1001   B2g    
22 B2g 933 -52 B2g 985  
23 B2g 348 -55 B2g 403  
24 B2u 3045 -85 B2u 3130  
25 B2u 1620 -19 B2u 1639  
26 B2u 1355 158 B2u 1197  
27 B2u 1176 -17 B2u 1193  
28 B2u 915 -41 B2u 956  
29 B3g 1196   B3g    
30 B3g 704 -2 B3g 706  
31 B3u 3021 2 B3u 3019  
32 B3u 2888 63 B3u 2825  
33 B3u 1499 69 B3u 1430  
34 B3u 1415 10 B3u 1405  
35 B3u 954 -81 B3u 1035  
36 B3u 867 -20 B3u 887  
The calculated vibrational frequencies were scaled by 0.9568

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.