return to home page

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

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

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 35 Ag 3082  
2 Ag 3037 32 Ag 3005  
3 Ag 3023 39 Ag 2984  
4 Ag 2899 53 Ag 2846  
5 Ag 1654 12 Ag 1642  
6 Ag 1421 -21 Ag 1442  
7 Ag 1376 -40 Ag 1416  
8 Ag 1369 35 Ag 1334  
9 Ag 1269 -11 Ag 1280  
10 Ag 1098 -89 Ag 1187  
11 Ag 959 -66 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 541 139 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2943 38 Au 2905 mode number reassigned in CCCBDB
16 Au 1167 -45 Au 1212 mode number reassigned in CCCBDB
17 Au 987 -8 Au 995 mode number reassigned in CCCBDB
18 Au 896 -16 Au 912 mode number reassigned in CCCBDB
19 Au 753 -21 Au 774 mode number reassigned in CCCBDB
20 Au 555 -94 Au 649 mode number reassigned in CCCBDB
21 Au 160        
22 Au 91        
23 Bg 2924 13 Bg 2911  
24 Bg 1262 -18 Bg 1280  
25 Bg 1017        
26 Bg 989 -7 Bg 996 mode number reassigned in CCCBDB
27 Bg 893 -20 Bg 913 mode number reassigned in CCCBDB
28 Bg 548 -66 Bg 614 mode number reassigned in CCCBDB
29 Bg 204 -60 Bg 264 mode number reassigned in CCCBDB
30 Bu 3116 36 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3037 42 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3023 48 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2905 70 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1646 4 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1420 -25 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1374 -45 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1275        
38 Bu 1250 4 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1023        
40 Bu 892        
41 Bu 478 -74 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9566

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.