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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3049 17 Ag 3032  
2 Ag 2911 89 Ag 2822  
3 Ag 1642 -38 Ag 1680  
4 Ag 1502 76 Ag 1426  
5 Ag 1235 76 Ag 1159  
6 Ag 798 -56 Ag 854  
7 Ag 532 2 Ag 530  
8 Au 1227 127 Au 1100  
9 Au 966 -34 Au 1000  
10 Au 360   Au   questionable (listed as 250)
11 B1g 3022 3 B1g 3019  
12 B1g 1386 9 B1g 1377  
13 B1g 1331 -27 B1g 1358  
14 B1g 1018   B1g    
15 B1g 566 -8 B1g 574  
16 B1u 2933 58 B1u 2875  
17 B1u 997 41 B1u 956  
18 B1u 625 3 B1u 622  
19 B1u 62 -46 B1u 108  
20 B2g 2933 56 B2g 2877  
21 B2g 997   B2g    
22 B2g 951 -34 B2g 985  
23 B2g 363 -40 B2g 403  
24 B2u 3046 -84 B2u 3130  
25 B2u 1608 -31 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 708 2 B3g 706  
31 B3u 3023 4 B3u 3019  
32 B3u 2912 87 B3u 2825  
33 B3u 1511 81 B3u 1430  
34 B3u 1422 17 B3u 1405  
35 B3u 958 -77 B3u 1035  
36 B3u 835 -52 B3u 887  
The calculated vibrational frequencies were scaled by 0.9545

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.