III.G.1.a.

Compare Calculated Bonds for F-H

B3LYP/aug-cc-pVQZ

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.

	6
	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
1.014	0.097

	Species	Name	Bond Length (Å)
Lowest value	DF	Hydrofluoric acid-d	0.922
Highest value	FHF-	FHF-	1.149

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
HF-	hydrogen fluoride anion	0.922	1	2
		1.013	1	2
HF	Hydrogen fluoride	0.922	1	2
		1.013	1	2
HF+	hydrogen fluoride cation	0.922	1	2
		1.013	1	2
DF	Hydrofluoric acid-d	0.922	1	2
FHF-	FHF-	1.149	1	2
		1.149	1	3
FHF	FHF	1.149	1	2
		1.149	1	3
H2F2	Hydrogen fluoride dimer	0.925	2	3
		0.930	1	4