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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3136 54 Ag 3082  
2 Ag 3066 61 Ag 3005  
3 Ag 3036 52 Ag 2984  
4 Ag 2925 79 Ag 2846  
5 Ag 1654 12 Ag 1642  
6 Ag 1498 56 Ag 1442  
7 Ag 1461 45 Ag 1416  
8 Ag 1362 28 Ag 1334  
9 Ag 1335 55 Ag 1280  
10 Ag 1128 -59 Ag 1187  
11 Ag 963 -62 Ag 1025  
12 Ag 875 -49 Ag 924  
13 Ag 559 157 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2962 57 Au 2905 mode number reassigned in CCCBDB
16 Au 1214 2 Au 1212 mode number reassigned in CCCBDB
17 Au 1009 14 Au 995 mode number reassigned in CCCBDB
18 Au 910 -2 Au 912 mode number reassigned in CCCBDB
19 Au 786 12 Au 774 mode number reassigned in CCCBDB
20 Au 555 -94 Au 649 mode number reassigned in CCCBDB
21 Au 144        
22 Au 76        
23 Bg 2938 27 Bg 2911  
24 Bg 1315 35 Bg 1280  
25 Bg 1044        
26 Bg 1011 15 Bg 996 mode number reassigned in CCCBDB
27 Bg 907 -6 Bg 913 mode number reassigned in CCCBDB
28 Bg 549 -65 Bg 614 mode number reassigned in CCCBDB
29 Bg 170 -94 Bg 264 mode number reassigned in CCCBDB
30 Bu 3136 56 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3066 71 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3035 60 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2934 99 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1650 8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1496 51 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1461 42 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1336        
38 Bu 1288 42 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1076        
40 Bu 877        
41 Bu 513 -39 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9945

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.