return to home page

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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3064 -18 Ag 3082  
2 Ag 2994 -11 Ag 3005  
3 Ag 2978 -6 Ag 2984  
4 Ag 2874 28 Ag 2846  
5 Ag 1653 11 Ag 1642  
6 Ag 1464 22 Ag 1442  
7 Ag 1422 6 Ag 1416  
8 Ag 1411 77 Ag 1334  
9 Ag 1292 12 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 864 -60 Ag 924  
13 Ag 545 143 Ag 402  
14 Ag 251 -100 Ag 351  
15 Au 2914 9 Au 2905 mode number reassigned in CCCBDB
16 Au 1183 -29 Au 1212 mode number reassigned in CCCBDB
17 Au 1020 25 Au 995 mode number reassigned in CCCBDB
18 Au 946 34 Au 912 mode number reassigned in CCCBDB
19 Au 768 -6 Au 774 mode number reassigned in CCCBDB
20 Au 548 -101 Au 649 mode number reassigned in CCCBDB
21 Au 144        
22 Au 74        
23 Bg 2893 -18 Bg 2911  
24 Bg 1290 10 Bg 1280  
25 Bg 1050        
26 Bg 1012 16 Bg 996 mode number reassigned in CCCBDB
27 Bg 943 30 Bg 913 mode number reassigned in CCCBDB
28 Bg 551 -63 Bg 614 mode number reassigned in CCCBDB
29 Bg 160 -104 Bg 264 mode number reassigned in CCCBDB
30 Bu 3064 -16 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2993 -2 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2978 3 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2877 42 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1646 4 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1467 22 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1415 -4 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1298        
38 Bu 1283 37 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1032        
40 Bu 875        
41 Bu 489 -63 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9034

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.