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

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

LSDA/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 41 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3023 39 Ag 2984  
4 Ag 2888 42 Ag 2846  
5 Ag 1682 40 Ag 1642  
6 Ag 1410 -32 Ag 1442  
7 Ag 1372 -44 Ag 1416  
8 Ag 1362 28 Ag 1334  
9 Ag 1266 -14 Ag 1280  
10 Ag 1109 -78 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 910 -14 Ag 924  
13 Ag 559 157 Ag 402  
14 Ag 270 -81 Ag 351  
15 Au 2930 25 Au 2905 mode number reassigned in CCCBDB
16 Au 1127 -85 Au 1212 mode number reassigned in CCCBDB
17 Au 979 -16 Au 995 mode number reassigned in CCCBDB
18 Au 867 -45 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 551 -98 Au 649 mode number reassigned in CCCBDB
21 Au 167        
22 Au 84        
23 Bg 2912 1 Bg 2911  
24 Bg 1236 -44 Bg 1280  
25 Bg 1005        
26 Bg 982 -14 Bg 996 mode number reassigned in CCCBDB
27 Bg 864 -49 Bg 913 mode number reassigned in CCCBDB
28 Bg 541 -73 Bg 614 mode number reassigned in CCCBDB
29 Bg 214 -50 Bg 264 mode number reassigned in CCCBDB
30 Bu 3123 43 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3023 48 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2896 61 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1674 32 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1408 -37 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1374 -45 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1261        
38 Bu 1246 -0 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1020        
40 Bu 914        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9813

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.