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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3081 49 Ag 3032  
2 Ag 2931 109 Ag 2822  
3 Ag 1694 14 Ag 1680  
4 Ag 1477 51 Ag 1426  
5 Ag 1159 -0 Ag 1159  
6 Ag 806 -48 Ag 854  
7 Ag 493 -37 Ag 530  
8 Au 1167 67 Au 1100  
9 Au 952 -48 Au 1000  
10 Au 355   Au   questionable (listed as 250)
11 B1g 3056 37 B1g 3019  
12 B1g 1346 -31 B1g 1377  
13 B1g 1305 -53 B1g 1358  
14 B1g 1007   B1g    
15 B1g 538 -36 B1g 574  
16 B1u 3004 129 B1u 2875  
17 B1u 945 -11 B1u 956  
18 B1u 601 -21 B1u 622  
19 B1u 84 -24 B1u 108  
20 B2g 3005 128 B2g 2877  
21 B2g 962   B2g    
22 B2g 929 -56 B2g 985  
23 B2g 361 -42 B2g 403  
24 B2u 3079 -51 B2u 3130  
25 B2u 1662 23 B2u 1639  
26 B2u 1336 139 B2u 1197  
27 B2u 1118 -75 B2u 1193  
28 B2u 901 -55 B2u 956  
29 B3g 1171   B3g    
30 B3g 673 -33 B3g 706  
31 B3u 3058 39 B3u 3019  
32 B3u 2933 108 B3u 2825  
33 B3u 1481 51 B3u 1430  
34 B3u 1378 -27 B3u 1405  
35 B3u 897 -138 B3u 1035  
36 B3u 852 -35 B3u 887  
The calculated vibrational frequencies were scaled by 0.8924

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.