III.G.1.a.

Compare Calculated Bonds for F-H

QCISD/3-21G*

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

Values greater than 1.80 are in the 1.80 bin. Values less than 0.90 are in the 0.90 bin.

	5
	4
	3
	2
	1
	0
		0.90			1.00			1.10			1.20			1.30			1.40			1.50			1.60			1.70			1.80
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.166	0.254

	Species	Name	Bond Length (Å)
Lowest value	HF-	hydrogen fluoride anion	0.948
Highest value	HF-	hydrogen fluoride anion	1.669

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HF-	hydrogen fluoride anion	1.669	1	2
HF	Hydrogen fluoride	1.669	1	2
HF+	hydrogen fluoride cation	1.669	1	2
HF-	hydrogen fluoride anion	0.948	1	2
HF	Hydrogen fluoride	0.948	1	2
HF+	hydrogen fluoride cation	0.948	1	2
HF-	hydrogen fluoride anion	1.060	1	2
HF	Hydrogen fluoride	1.060	1	2
HF+	hydrogen fluoride cation	1.060	1	2
H2F+	dihydrogen fluoride cation	1.000	1	2
		1.000	1	3
DF	Hydrofluoric acid-d	0.962	1	2
FHF-	FHF-	1.166	1	2
FHF	FHF	1.166	1	2
FHF-	FHF-	1.166	1	3
FHF	FHF	1.166	1	3