III.G.1.a.

Compare Calculated Bonds for F-H

PBEPBEultrafine/6-31G*

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

Values greater than 0.95 are in the 0.95 bin. Values less than 0.94 are in the 0.94 bin.

	5
	4
	3
	2
	1
	0
		0.94			0.94			0.94			0.94			0.95			0.95			0.95			0.95			0.95			0.95			0.95			0.95			0.95
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
0.945	0.005

	Species	Name	Bond Length (Å)
Lowest value	HF-	hydrogen fluoride anion	0.941
Highest value	H2F2	Hydrogen fluoride dimer	0.953

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HF-	hydrogen fluoride anion	0.941	1	2
HF	Hydrogen fluoride	0.941	1	2
HF+	hydrogen fluoride cation	0.941	1	2
DF	Hydrofluoric acid-d	0.941	1	2
H2F2	Hydrogen fluoride dimer	0.952	2	3
		0.953	1	4