Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for PF₅ (Phosphorus pentafluoride)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.543	0.000
F3	1.337	-0.772	0.000
F4	-1.337	-0.772	0.000
F5	0.000	0.000	1.583
F6	0.000	0.000	-1.583

Atom - Atom Distances (Å)

	P1	F2	F3	F4	F5	F6
P1		1.5435	1.5435	1.5435	1.5829	1.5829
F2	1.5435		2.6734	2.6734	2.2109	2.2109
F3	1.5435	2.6734		2.6734	2.2109	2.2109
F4	1.5435	2.6734	2.6734		2.2109	2.2109
F5	1.5829	2.2109	2.2109	2.2109		3.1659
F6	1.5829	2.2109	2.2109	2.2109	3.1659

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	P1	F3	120.000		F2	P1	F4	120.000
F2	P1	F5	90.000		F2	P1	F6	90.000
F3	P1	F4	120.000		F3	P1	F5	90.000
F3	P1	F6	90.000		F4	P1	F5	90.000
F4	P1	F6	90.000		F5	P1	F6	180.000