return to home page

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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3071 -11 Ag 3082  
2 Ag 3003 -2 Ag 3005  
3 Ag 2983 -1 Ag 2984  
4 Ag 2865 19 Ag 2846  
5 Ag 1677 35 Ag 1642  
6 Ag 1456 14 Ag 1442  
7 Ag 1430 14 Ag 1416  
8 Ag 1409 75 Ag 1334  
9 Ag 1305 25 Ag 1280  
10 Ag 1115 -72 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 874 -50 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2902 -3 Au 2905 mode number reassigned in CCCBDB
16 Au 1185 -27 Au 1212 mode number reassigned in CCCBDB
17 Au 1026 31 Au 995 mode number reassigned in CCCBDB
18 Au 964 52 Au 912 mode number reassigned in CCCBDB
19 Au 774 -0 Au 774 mode number reassigned in CCCBDB
20 Au 556 -93 Au 649 mode number reassigned in CCCBDB
21 Au 144        
22 Au 73        
23 Bg 2882 -29 Bg 2911  
24 Bg 1289 9 Bg 1280  
25 Bg 1058        
26 Bg 1015 19 Bg 996 mode number reassigned in CCCBDB
27 Bg 961 48 Bg 913 mode number reassigned in CCCBDB
28 Bg 558 -56 Bg 614 mode number reassigned in CCCBDB
29 Bg 160 -104 Bg 264 mode number reassigned in CCCBDB
30 Bu 3070 -10 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3003 8 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2983 8 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2869 34 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1670 28 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1458 13 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1425 6 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1307        
38 Bu 1292 46 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1045        
40 Bu 885        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9042

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.