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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3124 42 Ag 3082  
2 Ag 3053 48 Ag 3005  
3 Ag 3029 45 Ag 2984  
4 Ag 2918 72 Ag 2846  
5 Ag 1663 21 Ag 1642  
6 Ag 1489 47 Ag 1442  
7 Ag 1454 38 Ag 1416  
8 Ag 1365 31 Ag 1334  
9 Ag 1330 50 Ag 1280  
10 Ag 1128 -59 Ag 1187  
11 Ag 969 -56 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 560 158 Ag 402  
14 Ag 264 -87 Ag 351  
15 Au 2957 52 Au 2905 mode number reassigned in CCCBDB
16 Au 1212 -0 Au 1212 mode number reassigned in CCCBDB
17 Au 1015 20 Au 995 mode number reassigned in CCCBDB
18 Au 932 20 Au 912 mode number reassigned in CCCBDB
19 Au 786 12 Au 774 mode number reassigned in CCCBDB
20 Au 558 -91 Au 649 mode number reassigned in CCCBDB
21 Au 143        
22 Au 76        
23 Bg 2934 23 Bg 2911  
24 Bg 1312 32 Bg 1280  
25 Bg 1047        
26 Bg 1017 21 Bg 996 mode number reassigned in CCCBDB
27 Bg 928 15 Bg 913 mode number reassigned in CCCBDB
28 Bg 552 -62 Bg 614 mode number reassigned in CCCBDB
29 Bg 170 -94 Bg 264 mode number reassigned in CCCBDB
30 Bu 3123 43 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3053 58 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3029 54 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2926 91 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1658 16 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1487 42 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1454 35 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1331        
38 Bu 1288 42 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1074        
40 Bu 882        
41 Bu 513 -39 Bu 552 mode number reassigned in CCCBDB
42 Bu 177        
The calculated vibrational frequencies were scaled by 0.9649

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.