return to home page

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

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

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3082 Ag 3082  
2   -3005 Ag 3005  
3   -2984 Ag 2984  
4   -2846 Ag 2846  
5   -1642 Ag 1642  
6   -1442 Ag 1442  
7   -1416 Ag 1416  
8   -1334 Ag 1334  
9   -1280 Ag 1280  
10   -1187 Ag 1187  
11   -1025 Ag 1025  
12   -924 Ag 924  
13   -402 Ag 402  
14   -351 Ag 351  
15   -2905 Au 2905 mode number reassigned in CCCBDB
16   -1212 Au 1212 mode number reassigned in CCCBDB
17   -995 Au 995 mode number reassigned in CCCBDB
18   -912 Au 912 mode number reassigned in CCCBDB
19   -774 Au 774 mode number reassigned in CCCBDB
20   -649 Au 649 mode number reassigned in CCCBDB
         
23   -2911 Bg 2911  
24   -1280 Bg 1280  
         
26   -996 Bg 996 mode number reassigned in CCCBDB
27   -913 Bg 913 mode number reassigned in CCCBDB
28   -614 Bg 614 mode number reassigned in CCCBDB
29   -264 Bg 264 mode number reassigned in CCCBDB
30   -3080 Bu 3080 mode number reassigned in CCCBDB
31   -2995 Bu 2995 mode number reassigned in CCCBDB
32   -2975 Bu 2975 mode number reassigned in CCCBDB
33   -2835 Bu 2835 mode number reassigned in CCCBDB
34   -1642 Bu 1642 mode number reassigned in CCCBDB
35   -1445 Bu 1445 mode number reassigned in CCCBDB
36   -1419 Bu 1419 mode number reassigned in CCCBDB
         
38   -1246 Bu 1246 mode number reassigned in CCCBDB
         
41   -552 Bu 552 mode number reassigned in CCCBDB
The calculated vibrational frequencies were scaled by 0.974

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.