return to home page

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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3115 33 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3017 33 Ag 2984  
4 Ag 2926 80 Ag 2846  
5 Ag 1620 -22 Ag 1642  
6 Ag 1513 71 Ag 1442  
7 Ag 1465 49 Ag 1416  
8 Ag 1366 32 Ag 1334  
9 Ag 1329 49 Ag 1280  
10 Ag 1129 -58 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 870 -54 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 267 -84 Ag 351  
15 Au 2974 69 Au 2905 mode number reassigned in CCCBDB
16 Au 1213 1 Au 1212 mode number reassigned in CCCBDB
17 Au 1009 14 Au 995 mode number reassigned in CCCBDB
18 Au 913 1 Au 912 mode number reassigned in CCCBDB
19 Au 801 27 Au 774 mode number reassigned in CCCBDB
20 Au 558 -91 Au 649 mode number reassigned in CCCBDB
21 Au 134        
22 Au 73        
23 Bg 2954 43 Bg 2911  
24 Bg 1320 40 Bg 1280  
25 Bg 1073        
26 Bg 1010 14 Bg 996 mode number reassigned in CCCBDB
27 Bg 911 -2 Bg 913 mode number reassigned in CCCBDB
28 Bg 549 -65 Bg 614 mode number reassigned in CCCBDB
29 Bg 149 -115 Bg 264 mode number reassigned in CCCBDB
30 Bu 3115 35 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3017 42 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2934 99 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1618 -24 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1514 69 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1461 42 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1328        
38 Bu 1288 42 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1076        
40 Bu 869        
41 Bu 512 -40 Bu 552 mode number reassigned in CCCBDB
42 Bu 184        
The calculated vibrational frequencies were scaled by 0.9545

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.