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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3144 62 Ag 3082  
2 Ag 3062 57 Ag 3005  
3 Ag 3035 51 Ag 2984  
4 Ag 2900 54 Ag 2846  
5 Ag 1661 19 Ag 1642  
6 Ag 1459 17 Ag 1442  
7 Ag 1426 10 Ag 1416  
8 Ag 1362 28 Ag 1334  
9 Ag 1309 29 Ag 1280  
10 Ag 1130 -57 Ag 1187  
11 Ag 984 -41 Ag 1025  
12 Ag 896 -28 Ag 924  
13 Ag 562 160 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2946 41 Au 2905 mode number reassigned in CCCBDB
16 Au 1169 -43 Au 1212 mode number reassigned in CCCBDB
17 Au 1000 5 Au 995 mode number reassigned in CCCBDB
18 Au 911 -1 Au 912 mode number reassigned in CCCBDB
19 Au 780 6 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 74        
23 Bg 2923 12 Bg 2911  
24 Bg 1273 -7 Bg 1280  
25 Bg 1037        
26 Bg 1002 6 Bg 996 mode number reassigned in CCCBDB
27 Bg 908 -5 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 179 -85 Bg 264 mode number reassigned in CCCBDB
30 Bu 3144 64 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3062 67 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3034 59 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2908 73 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1655 13 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1460 15 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1427 8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1311        
38 Bu 1275 29 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1059        
40 Bu 908        
41 Bu 507 -45 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9862

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.