National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 A 3121 39 Ag 3082  
2 A 3028 23 Ag 3005  
3 A 3008 24 Ag 2984  
4 A 2971 125 Ag 2846  
5 A 2892 1250 Ag 1642  
6 A 1677 235 Ag 1442  
7 A 1391 -25 Ag 1416  
8 A 1363 29 Ag 1334  
9 A 1289 9 Ag 1280  
10 A 1241 54 Ag 1187  
11 A 1176 151 Ag 1025  
12 A 1044 120 Ag 924  
13 A 1032 630 Ag 402  
14 A 973 622 Ag 351  
15 A 907 -1998 Au 2905 mode number reassigned in CCCBDB
16 A 876 -336 Au 1212 mode number reassigned in CCCBDB
17 A 748 -247 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 395 -379 Au 774 mode number reassigned in CCCBDB
20 A 336 -313 Au 649 mode number reassigned in CCCBDB
21 A 100        
22 A 69        
23 B 3121 210 Bg 2911  
24 B 3028 1748 Bg 1280  
25 B 3008        
26 B 2956 1960 Bg 996 mode number reassigned in CCCBDB
27 B 2898 1985 Bg 913 mode number reassigned in CCCBDB
28 B 1681 1067 Bg 614 mode number reassigned in CCCBDB
29 B 1404 1140 Bg 264 mode number reassigned in CCCBDB
30 B 1365 -1715 Bu 3080 mode number reassigned in CCCBDB
31 B 1249 -1746 Bu 2995 mode number reassigned in CCCBDB
32 B 1232 -1743 Bu 2975 mode number reassigned in CCCBDB
33 B 1184 -1651 Bu 2835 mode number reassigned in CCCBDB
34 B 1130 -512 Bu 1642 mode number reassigned in CCCBDB
35 B 975 -470 Bu 1445 mode number reassigned in CCCBDB
36 B 932 -487 Bu 1419 mode number reassigned in CCCBDB
37 B 892        
38 B 876 -370 Bu 1246 mode number reassigned in CCCBDB
39 B 633        
40 B 422        
41 B 204 -348 Bu 552 mode number reassigned in CCCBDB
42 B 112        
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.