National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
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XII	Geometries
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XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.1.a.

Compare Calculated Bonds for F-H

HF/3-21G

Histogram of Bond lengths (in Å) vs number of species

Values greater than 1.16 are in the 1.16 bin. Values less than 0.92 are in the 0.92 bin.

	5
	4
	3
	2
	1
	0
		0.92			0.94			0.96			0.98			1.00			1.02			1.04			1.06			1.08			1.10			1.12			1.14			1.16
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.022	0.089

	Species	Name	Bond Length (Å)
Lowest value	DF	Hydrofluoric acid-d	0.937
Highest value	FHF-	FHF-	1.145

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HF	Hydrogen fluoride	0.938	1	2
DF	Hydrofluoric acid-d	0.937	1	2
H2F+	dihydrogen fluoride cation	0.983	1	2
		0.983	1	3
FHF-	FHF-	1.145	1	2
		1.145	1	3