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

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

MP2/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3133 51 Ag 3082  
2 Ag 3044 39 Ag 3005  
3 Ag 3022 38 Ag 2984  
4 Ag 2905 59 Ag 2846  
5 Ag 1631 -11 Ag 1642  
6 Ag 1441 -1 Ag 1442  
7 Ag 1404 -12 Ag 1416  
8 Ag 1367 33 Ag 1334  
9 Ag 1275 -5 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 880 -44 Ag 924  
13 Ag 548 146 Ag 402  
14 Ag 260 -91 Ag 351  
15 Au 2960 55 Au 2905 mode number reassigned in CCCBDB
16 Au 1150 -62 Au 1212 mode number reassigned in CCCBDB
17 Au 984 -11 Au 995 mode number reassigned in CCCBDB
18 Au 864 -48 Au 912 mode number reassigned in CCCBDB
19 Au 762 -12 Au 774 mode number reassigned in CCCBDB
20 Au 542 -107 Au 649 mode number reassigned in CCCBDB
21 Au 137        
22 Au 76        
23 Bg 2943 32 Bg 2911  
24 Bg 1263 -17 Bg 1280  
25 Bg 1026        
26 Bg 986 -10 Bg 996 mode number reassigned in CCCBDB
27 Bg 863 -50 Bg 913 mode number reassigned in CCCBDB
28 Bg 530 -84 Bg 614 mode number reassigned in CCCBDB
29 Bg 162 -102 Bg 264 mode number reassigned in CCCBDB
30 Bu 3133 53 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3044 49 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3022 47 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2912 77 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1624 -18 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1445 -0 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1400 -19 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1274        
38 Bu 1253 7 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1024        
40 Bu 892        
41 Bu 488 -64 Bu 552 mode number reassigned in CCCBDB
42 Bu 177        
The calculated vibrational frequencies were scaled by 0.9365

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.