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

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

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 56 Ag 3082  
2 Ag 3057 52 Ag 3005  
3 Ag 3037 53 Ag 2984  
4 Ag 2909 63 Ag 2846  
5 Ag 1646 4 Ag 1642  
6 Ag 1415 -27 Ag 1442  
7 Ag 1386 -30 Ag 1416  
8 Ag 1349 15 Ag 1334  
9 Ag 1277 -3 Ag 1280  
10 Ag 1102 -85 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 253 -98 Ag 351  
15 Au 2951 46 Au 2905 mode number reassigned in CCCBDB
16 Au 1142 -70 Au 1212 mode number reassigned in CCCBDB
17 Au 982 -13 Au 995 mode number reassigned in CCCBDB
18 Au 878 -34 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 540 -109 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 76        
23 Bg 2932 21 Bg 2911  
24 Bg 1250 -30 Bg 1280  
25 Bg 1002        
26 Bg 983 -13 Bg 996 mode number reassigned in CCCBDB
27 Bg 875 -38 Bg 913 mode number reassigned in CCCBDB
28 Bg 538 -76 Bg 614 mode number reassigned in CCCBDB
29 Bg 184 -80 Bg 264 mode number reassigned in CCCBDB
30 Bu 3138 58 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3057 62 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3037 62 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2916 81 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1639 -3 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1411 -34 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1387 -32 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1275        
38 Bu 1248 2 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1025        
40 Bu 895        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 169        
The calculated vibrational frequencies were scaled by 0.9886

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.