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 PF₆ (Hexafluorophosphate neutral)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.170
F2	0.000	1.259	1.151
F3	0.000	-1.259	1.151
F4	1.608	0.000	0.056
F5	-1.608	0.000	0.056
F6	0.000	0.944	-1.348
F7	0.000	-0.944	-1.348

Atom - Atom Distances (Å)

	P1	F2	F3	F4	F5	F6	F7
P1		1.5957	1.5957	1.6123	1.6123	1.7879	1.7879
F2	1.5957		2.5173	2.3169	2.3169	2.5187	3.3314
F3	1.5957	2.5173		2.3169	2.3169	3.3314	2.5187
F4	1.6123	2.3169	2.3169		3.2166	2.3350	2.3350
F5	1.6123	2.3169	2.3169	3.2166		2.3350	2.3350
F6	1.7879	2.5187	3.3314	2.3350	2.3350		1.8886
F7	1.7879	3.3314	2.5187	2.3350	2.3350	1.8886

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	P1	F3	104.144		F2	P1	F4	92.474
F2	P1	F5	92.474		F2	P1	F6	96.047
F2	P1	F7	159.808		F3	P1	F4	92.474
F3	P1	F5	92.474		F3	P1	F6	159.808
F3	P1	F7	96.047		F4	P1	F5	171.945
F4	P1	F6	86.581		F4	P1	F7	86.581
F5	P1	F6	86.581		F5	P1	F7	86.581
F6	P1	F7	63.761