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

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 27 Ag 3082  
2 Ag 3031 26 Ag 3005  
3 Ag 3012 28 Ag 2984  
4 Ag 2901 55 Ag 2846  
5 Ag 1635 -7 Ag 1642  
6 Ag 1447 5 Ag 1442  
7 Ag 1406 -10 Ag 1416  
8 Ag 1372 38 Ag 1334  
9 Ag 1282 2 Ag 1280  
10 Ag 1098 -89 Ag 1187  
11 Ag 959 -66 Ag 1025  
12 Ag 868 -56 Ag 924  
13 Ag 547 145 Ag 402  
14 Ag 253 -98 Ag 351  
15 Au 2940 35 Au 2905 mode number reassigned in CCCBDB
16 Au 1166 -46 Au 1212 mode number reassigned in CCCBDB
17 Au 996 1 Au 995 mode number reassigned in CCCBDB
18 Au 886 -26 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 545 -104 Au 649 mode number reassigned in CCCBDB
21 Au 153        
22 Au 80        
23 Bg 2918 7 Bg 2911  
24 Bg 1272 -8 Bg 1280  
25 Bg 1018        
26 Bg 997 1 Bg 996 mode number reassigned in CCCBDB
27 Bg 884 -29 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 179 -85 Bg 264 mode number reassigned in CCCBDB
30 Bu 3109 29 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3031 36 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3012 37 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2907 72 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1628 -14 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1449 4 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1401 -18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1281        
38 Bu 1263 17 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1029        
40 Bu 879        
41 Bu 491 -61 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9694

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.