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

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

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3104 22 Ag 3082  
2 Ag 3034 29 Ag 3005  
3 Ag 3006 22 Ag 2984  
4 Ag 2886 40 Ag 2846  
5 Ag 1664 22 Ag 1642  
6 Ag 1446 4 Ag 1442  
7 Ag 1414 -2 Ag 1416  
8 Ag 1373 39 Ag 1334  
9 Ag 1292 12 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2923 18 Au 2905 mode number reassigned in CCCBDB
16 Au 1164 -48 Au 1212 mode number reassigned in CCCBDB
17 Au 999 4 Au 995 mode number reassigned in CCCBDB
18 Au 895 -17 Au 912 mode number reassigned in CCCBDB
19 Au 765 -9 Au 774 mode number reassigned in CCCBDB
20 Au 546 -103 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 76        
23 Bg 2903 -8 Bg 2911  
24 Bg 1271 -9 Bg 1280  
25 Bg 1025        
26 Bg 1000 4 Bg 996 mode number reassigned in CCCBDB
27 Bg 893 -20 Bg 913 mode number reassigned in CCCBDB
28 Bg 542 -72 Bg 614 mode number reassigned in CCCBDB
29 Bg 175 -89 Bg 264 mode number reassigned in CCCBDB
30 Bu 3104 24 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3034 39 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3006 31 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2893 58 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1657 15 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1449 4 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1411 -8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1292        
38 Bu 1268 22 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1034        
40 Bu 889        
41 Bu 495 -57 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.958

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.