National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 19	April 2018
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
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VI	Input and output files
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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.1.a.

Compare Calculated Bonds for F-P

MP2/3-21G

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

Values greater than 1.82 are in the 1.82 bin. Values less than 1.60 are in the 1.60 bin.

	9
	8
	7
	6
	5
	4
	3
	2
	1
	0
		1.60			1.62			1.64			1.66			1.68			1.70			1.72			1.74			1.76			1.78			1.80			1.82
bond lengths (Å)

Summary: (Å)

Average bond length	Standard deviation
1.644	0.051

	Species	Name	Bond Length (Å)
Lowest value	PF+	phosphorus monofluoride cation	1.602
Highest value	PF6	Hexafluorophosphate neutral	1.789

Calculated Bond lengths
Click on entry for all calculated results.

Species	Name	Bond Length (Å)	Atom1 index	Atom2 index
PF-	phosphorus monofluoride anion	1.773	1	2
PF	phosphorus monofluoride	1.671	1	2
PF+	phosphorus monofluoride cation	1.602	1	2
PF3	Phosphorus trifluoride	1.637	1	2
		1.637	1	3
		1.637	1	4
F3PO	Phosphoryl fluoride	1.607	1	3
		1.607	1	4
		1.607	1	5
PF3CH2	phosphorane, trifluoromethylene-	1.633	1	3
		1.619	1	4
		1.619	1	5
PF5	Phosphorus pentafluoride	1.607	1	2
		1.607	1	3
		1.607	1	4
		1.631	1	5
		1.631	1	6
PF6-	Hexafluorophosphate ion	1.650	1	2
		1.650	1	3
		1.650	1	4
		1.650	1	5
		1.650	1	6
		1.650	1	7
PF6	Hexafluorophosphate neutral	1.610	1	2
		1.610	1	3
		1.621	1	4
		1.621	1	5
		1.789	1	6
		1.789	1	7