return to home page

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

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

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 41 Ag 3082  
2 Ag 3048 43 Ag 3005  
3 Ag 3021 37 Ag 2984  
4 Ag 2894 48 Ag 2846  
5 Ag 1659 17 Ag 1642  
6 Ag 1433 -9 Ag 1442  
7 Ag 1401 -15 Ag 1416  
8 Ag 1360 26 Ag 1334  
9 Ag 1284 4 Ag 1280  
10 Ag 1106 -81 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2935 30 Au 2905 mode number reassigned in CCCBDB
16 Au 1151 -61 Au 1212 mode number reassigned in CCCBDB
17 Au 987 -8 Au 995 mode number reassigned in CCCBDB
18 Au 870 -42 Au 912 mode number reassigned in CCCBDB
19 Au 759 -15 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 78        
23 Bg 2915 4 Bg 2911  
24 Bg 1260 -20 Bg 1280  
25 Bg 1010        
26 Bg 990 -6 Bg 996 mode number reassigned in CCCBDB
27 Bg 868 -45 Bg 913 mode number reassigned in CCCBDB
28 Bg 536 -78 Bg 614 mode number reassigned in CCCBDB
29 Bg 185 -79 Bg 264 mode number reassigned in CCCBDB
30 Bu 3123 43 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3048 53 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3020 45 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2902 67 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1652 10 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1434 -11 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1400 -19 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1282        
38 Bu 1255 9 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1028        
40 Bu 898        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9835

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.