return to home page

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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3065 -17 Ag 3082  
2 Ag 2998 -7 Ag 3005  
3 Ag 2977 -7 Ag 2984  
4 Ag 2861 15 Ag 2846  
5 Ag 1693 51 Ag 1642  
6 Ag 1457 15 Ag 1442  
7 Ag 1430 14 Ag 1416  
8 Ag 1408 74 Ag 1334  
9 Ag 1306 26 Ag 1280  
10 Ag 1114 -73 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 875 -49 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2900 -5 Au 2905 mode number reassigned in CCCBDB
16 Au 1185 -27 Au 1212 mode number reassigned in CCCBDB
17 Au 1032 37 Au 995 mode number reassigned in CCCBDB
18 Au 963 51 Au 912 mode number reassigned in CCCBDB
19 Au 775 1 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 144        
22 Au 77        
23 Bg 2880 -31 Bg 2911  
24 Bg 1291 11 Bg 1280  
25 Bg 1059        
26 Bg 1022 26 Bg 996 mode number reassigned in CCCBDB
27 Bg 960 47 Bg 913 mode number reassigned in CCCBDB
28 Bg 557 -57 Bg 614 mode number reassigned in CCCBDB
29 Bg 166 -98 Bg 264 mode number reassigned in CCCBDB
30 Bu 3065 -15 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2998 3 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2976 1 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2866 31 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1686 44 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1460 15 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1425 6 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1307        
38 Bu 1291 45 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1043        
40 Bu 886        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9026

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.