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

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

PBEPBE/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 41 Ag 3082  
2 Ag 3045 40 Ag 3005  
3 Ag 3025 41 Ag 2984  
4 Ag 2903 57 Ag 2846  
5 Ag 1645 3 Ag 1642  
6 Ag 1411 -31 Ag 1442  
7 Ag 1386 -30 Ag 1416  
8 Ag 1342 8 Ag 1334  
9 Ag 1281 1 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 885 -39 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 252 -99 Ag 351  
15 Au 2940 35 Au 2905 mode number reassigned in CCCBDB
16 Au 1143 -69 Au 1212 mode number reassigned in CCCBDB
17 Au 992 -3 Au 995 mode number reassigned in CCCBDB
18 Au 892 -20 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 543 -106 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 72        
23 Bg 2919 8 Bg 2911  
24 Bg 1250 -30 Bg 1280  
25 Bg 1004        
26 Bg 991 -5 Bg 996 mode number reassigned in CCCBDB
27 Bg 889 -24 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 185 -79 Bg 264 mode number reassigned in CCCBDB
30 Bu 3122 42 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3045 50 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3025 50 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2912 77 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1637 -5 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1409 -36 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1388 -31 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1279        
38 Bu 1249 3 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1025        
40 Bu 896        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 167        
The calculated vibrational frequencies were scaled by 0.9918

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.