return to home page

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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3093 11 Ag 3082  
2 Ag 3016 11 Ag 3005  
3 Ag 2996 12 Ag 2984  
4 Ag 2875 29 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1480 38 Ag 1442  
7 Ag 1439 23 Ag 1416  
8 Ag 1403 69 Ag 1334  
9 Ag 1311 31 Ag 1280  
10 Ag 1131 -56 Ag 1187  
11 Ag 982 -43 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2923 18 Au 2905 mode number reassigned in CCCBDB
16 Au 1194 -18 Au 1212 mode number reassigned in CCCBDB
17 Au 1033 38 Au 995 mode number reassigned in CCCBDB
18 Au 991 79 Au 912 mode number reassigned in CCCBDB
19 Au 788 14 Au 774 mode number reassigned in CCCBDB
20 Au 563 -86 Au 649 mode number reassigned in CCCBDB
21 Au 142        
22 Au 71        
23 Bg 2902 -9 Bg 2911  
24 Bg 1292 12 Bg 1280  
25 Bg 1077        
26 Bg 1023 27 Bg 996 mode number reassigned in CCCBDB
27 Bg 986 73 Bg 913 mode number reassigned in CCCBDB
28 Bg 566 -48 Bg 614 mode number reassigned in CCCBDB
29 Bg 156 -108 Bg 264 mode number reassigned in CCCBDB
30 Bu 3093 13 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3015 20 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2996 21 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2878 43 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1650 8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1480 35 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1435 16 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1321        
38 Bu 1297 51 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1063        
40 Bu 888        
41 Bu 502 -50 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.8999

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.