return to home page

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

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

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3136 54 Ag 3082  
2 Ag 3046 41 Ag 3005  
3 Ag 3024 40 Ag 2984  
4 Ag 2899 53 Ag 2846  
5 Ag 1640 -2 Ag 1642  
6 Ag 1454 12 Ag 1442  
7 Ag 1414 -2 Ag 1416  
8 Ag 1367 33 Ag 1334  
9 Ag 1290 10 Ag 1280  
10 Ag 1120 -67 Ag 1187  
11 Ag 975 -50 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2952 47 Au 2905 mode number reassigned in CCCBDB
16 Au 1162 -50 Au 1212 mode number reassigned in CCCBDB
17 Au 1006 11 Au 995 mode number reassigned in CCCBDB
18 Au 942 30 Au 912 mode number reassigned in CCCBDB
19 Au 775 1 Au 774 mode number reassigned in CCCBDB
20 Au 554 -95 Au 649 mode number reassigned in CCCBDB
21 Au 153        
22 Au 75        
23 Bg 2928 17 Bg 2911  
24 Bg 1261 -19 Bg 1280  
25 Bg 1036        
26 Bg 1004 8 Bg 996 mode number reassigned in CCCBDB
27 Bg 937 24 Bg 913 mode number reassigned in CCCBDB
28 Bg 554 -60 Bg 614 mode number reassigned in CCCBDB
29 Bg 175 -89 Bg 264 mode number reassigned in CCCBDB
30 Bu 3136 56 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3046 51 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3023 48 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2905 70 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1634 -8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1454 9 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1414 -5 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1294        
38 Bu 1267 21 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1049        
40 Bu 893        
41 Bu 499 -53 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9613

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.