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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 3039 7 Ag 3032  
2 Ag 2901 79 Ag 2822  
3 Ag 1637 -43 Ag 1680  
4 Ag 1497 71 Ag 1426  
5 Ag 1231 72 Ag 1159  
6 Ag 795 -59 Ag 854  
7 Ag 530 0 Ag 530  
8 Au 1223 123 Au 1100  
9 Au 962 -38 Au 1000  
10 Au 358   Au   questionable (listed as 250)
11 B1g 3011 -8 B1g 3019  
12 B1g 1381 4 B1g 1377  
13 B1g 1327 -31 B1g 1358  
14 B1g 1015   B1g    
15 B1g 564 -10 B1g 574  
16 B1u 2923 48 B1u 2875  
17 B1u 994 38 B1u 956  
18 B1u 623 1 B1u 622  
19 B1u 62 -46 B1u 108  
20 B2g 2923 46 B2g 2877  
21 B2g 993   B2g    
22 B2g 947 -38 B2g 985  
23 B2g 362 -41 B2g 403  
24 B2u 3036 -94 B2u 3130  
25 B2u 1602 -37 B2u 1639  
26 B2u 1335 138 B2u 1197  
27 B2u 1184 -9 B2u 1193  
28 B2u 884 -72 B2u 956  
29 B3g 1227   B3g    
30 B3g 706 -0 B3g 706  
31 B3u 3012 -7 B3u 3019  
32 B3u 2903 78 B3u 2825  
33 B3u 1506 76 B3u 1430  
34 B3u 1417 12 B3u 1405  
35 B3u 955 -80 B3u 1035  
36 B3u 832 -55 B3u 887  
The calculated vibrational frequencies were scaled by 0.9513

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.