return to home page

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

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

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3060 -22 Ag 3082  
2 Ag 2996 -9 Ag 3005  
3 Ag 2975 -9 Ag 2984  
4 Ag 2863 17 Ag 2846  
5 Ag 1680 38 Ag 1642  
6 Ag 1459 17 Ag 1442  
7 Ag 1434 18 Ag 1416  
8 Ag 1413 79 Ag 1334  
9 Ag 1310 30 Ag 1280  
10 Ag 1120 -67 Ag 1187  
11 Ag 974 -51 Ag 1025  
12 Ag 876 -48 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2898 -7 Au 2905 mode number reassigned in CCCBDB
16 Au 1194 -18 Au 1212 mode number reassigned in CCCBDB
17 Au 1037 42 Au 995 mode number reassigned in CCCBDB
18 Au 969 57 Au 912 mode number reassigned in CCCBDB
19 Au 780 6 Au 774 mode number reassigned in CCCBDB
20 Au 562 -87 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 77        
23 Bg 2876 -35 Bg 2911  
24 Bg 1299 19 Bg 1280  
25 Bg 1067        
26 Bg 1025 29 Bg 996 mode number reassigned in CCCBDB
27 Bg 966 53 Bg 913 mode number reassigned in CCCBDB
28 Bg 565 -49 Bg 614 mode number reassigned in CCCBDB
29 Bg 174 -90 Bg 264 mode number reassigned in CCCBDB
30 Bu 3060 -20 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2996 1 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2975 -0 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2869 34 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1672 30 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1463 18 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1428 9 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1313        
38 Bu 1298 52 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1048        
40 Bu 886        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9101

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.