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

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

BLYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 53 Ag 3082  
2 Ag 3059 54 Ag 3005  
3 Ag 3029 45 Ag 2984  
4 Ag 2906 60 Ag 2846  
5 Ag 1659 17 Ag 1642  
6 Ag 1444 2 Ag 1442  
7 Ag 1417 1 Ag 1416  
8 Ag 1363 29 Ag 1334  
9 Ag 1298 18 Ag 1280  
10 Ag 1106 -81 Ag 1187  
11 Ag 963 -62 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2941 36 Au 2905 mode number reassigned in CCCBDB
16 Au 1162 -50 Au 1212 mode number reassigned in CCCBDB
17 Au 1000 5 Au 995 mode number reassigned in CCCBDB
18 Au 886 -26 Au 912 mode number reassigned in CCCBDB
19 Au 767 -7 Au 774 mode number reassigned in CCCBDB
20 Au 550 -99 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 79        
23 Bg 2921 10 Bg 2911  
24 Bg 1270 -10 Bg 1280  
25 Bg 1022        
26 Bg 1003 7 Bg 996 mode number reassigned in CCCBDB
27 Bg 884 -29 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 183 -81 Bg 264 mode number reassigned in CCCBDB
30 Bu 3134 54 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3059 64 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3029 54 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2914 79 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1652 10 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1446 1 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1415 -4 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1296        
38 Bu 1264 18 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1039        
40 Bu 889        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9923

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.