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

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

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3152 70 Ag 3082  
2 Ag 3070 65 Ag 3005  
3 Ag 3045 61 Ag 2984  
4 Ag 2921 75 Ag 2846  
5 Ag 1662 20 Ag 1642  
6 Ag 1418 -24 Ag 1442  
7 Ag 1398 -18 Ag 1416  
8 Ag 1361 27 Ag 1334  
9 Ag 1296 16 Ag 1280  
10 Ag 1113 -74 Ag 1187  
11 Ag 973 -52 Ag 1025  
12 Ag 887 -37 Ag 924  
13 Ag 561 159 Ag 402  
14 Ag 260 -91 Ag 351  
15 Au 2954 49 Au 2905 mode number reassigned in CCCBDB
16 Au 1164 -48 Au 1212 mode number reassigned in CCCBDB
17 Au 1003 8 Au 995 mode number reassigned in CCCBDB
18 Au 896 -16 Au 912 mode number reassigned in CCCBDB
19 Au 768 -6 Au 774 mode number reassigned in CCCBDB
20 Au 555 -94 Au 649 mode number reassigned in CCCBDB
21 Au 157        
22 Au 81        
23 Bg 2934 23 Bg 2911  
24 Bg 1269 -11 Bg 1280  
25 Bg 1016        
26 Bg 1004 8 Bg 996 mode number reassigned in CCCBDB
27 Bg 895 -18 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 191 -73 Bg 264 mode number reassigned in CCCBDB
30 Bu 3152 72 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3070 75 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3044 69 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2927 92 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1654 12 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1414 -31 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1400 -19 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1294        
38 Bu 1264 18 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1043        
40 Bu 899        
41 Bu 506 -46 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 1.0016

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.