III.G.1.a.

Compare Calculated Bonds for F-H

PBEPBE/cc-pVTZ

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

Values greater than 1.50 are in the 1.50 bin. Values less than 0.90 are in the 0.90 bin.

	6
	5
	4
	3
	2
	1
	0
		0.90			0.95			1.00			1.05			1.10			1.15			1.20			1.25			1.30			1.35			1.40			1.45			1.50
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.087	0.177

	Species	Name	Bond Length (Å)
Lowest value	HF-	hydrogen fluoride anion	0.930
Highest value	HF-	hydrogen fluoride anion	1.436

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HF-	hydrogen fluoride anion	1.436	1	2
HF	Hydrogen fluoride	1.436	1	2
HF+	hydrogen fluoride cation	1.436	1	2
HF-	hydrogen fluoride anion	0.930	1	2
HF	Hydrogen fluoride	0.930	1	2
HF+	hydrogen fluoride cation	0.930	1	2
HF-	hydrogen fluoride anion	1.023	1	2
HF	Hydrogen fluoride	1.023	1	2
HF+	hydrogen fluoride cation	1.023	1	2
H2F+	dihydrogen fluoride cation	0.976	1	2
		0.976	1	3
DF	Hydrofluoric acid-d	0.930	1	2
FHF-	FHF-	1.159	1	2
FHF	FHF	1.159	1	2
FHF-	FHF-	1.159	1	3
FHF	FHF	1.159	1	3
H2F2	Hydrogen fluoride dimer	0.940	1	4
		0.934	2	3