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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 3130 48 Ag 3082  
2 Ag 3055 50 Ag 3005  
3 Ag 3029 45 Ag 2984  
4 Ag 2901 55 Ag 2846  
5 Ag 1663 21 Ag 1642  
6 Ag 1436 -6 Ag 1442  
7 Ag 1402 -14 Ag 1416  
8 Ag 1362 28 Ag 1334  
9 Ag 1287 7 Ag 1280  
10 Ag 1108 -79 Ag 1187  
11 Ag 969 -56 Ag 1025  
12 Ag 888 -36 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2941 36 Au 2905 mode number reassigned in CCCBDB
16 Au 1151 -61 Au 1212 mode number reassigned in CCCBDB
17 Au 989 -6 Au 995 mode number reassigned in CCCBDB
18 Au 871 -41 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 75        
23 Bg 2922 11 Bg 2911  
24 Bg 1262 -18 Bg 1280  
25 Bg 1012        
26 Bg 992 -4 Bg 996 mode number reassigned in CCCBDB
27 Bg 870 -43 Bg 913 mode number reassigned in CCCBDB
28 Bg 537 -77 Bg 614 mode number reassigned in CCCBDB
29 Bg 186 -78 Bg 264 mode number reassigned in CCCBDB
30 Bu 3130 50 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3055 60 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3028 53 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2909 74 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1656 14 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1437 -8 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1401 -18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1284        
38 Bu 1258 12 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1030        
40 Bu 899        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 167        
The calculated vibrational frequencies were scaled by 0.9857

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.