III.G.1.a.

Compare Calculated Bonds for F-H

LSDA/aug-cc-pVDZ

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
1.020	0.083

	Species	Name	Bond Length (Å)
Lowest value	HF-	hydrogen fluoride anion	0.935
Highest value	FHF-	FHF-	1.152

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HF-	hydrogen fluoride anion	0.971	1	2
HF	Hydrogen fluoride	0.971	1	2
HF+	hydrogen fluoride cation	0.971	1	2
HF-	hydrogen fluoride anion	0.935	1	2
HF	Hydrogen fluoride	0.935	1	2
HF+	hydrogen fluoride cation	0.935	1	2
HF-	hydrogen fluoride anion	1.034	1	2
HF	Hydrogen fluoride	1.034	1	2
HF+	hydrogen fluoride cation	1.034	1	2
H2F+	dihydrogen fluoride cation	0.981	1	2
		0.981	1	3
DF	Hydrofluoric acid-d	0.935	1	2
FHF-	FHF-	1.152	1	2
FHF	FHF	1.152	1	2
FHF-	FHF-	1.152	1	3
FHF	FHF	1.152	1	3