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	hartrees
Energy at 0K	-938.529459
Energy at 298.15K
HF Energy	-937.337072
Nuclear repulsion energy	523.879493

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.177
F2	0.000	1.243	1.140
F3	0.000	-1.243	1.140
F4	1.584	0.000	0.051
F5	-1.584	0.000	0.051
F6	0.000	0.941	-1.338
F7	0.000	-0.941	-1.338

	P1	F2	F3	F4	F5	F6	F7
P1		1.5725	1.5725	1.5893	1.5893	1.7836	1.7836
F2	1.5725		2.4865	2.2892	2.2892	2.4961	3.3034
F3	1.5725	2.4865		2.2892	2.2892	3.3034	2.4961
F4	1.5893	2.2892	2.2892		3.1687	2.3080	2.3080
F5	1.5893	2.2892	2.2892	3.1687		2.3080	2.3080
F6	1.7836	2.4961	3.3034	2.3080	2.3080		1.8829
F7	1.7836	3.3034	2.4961	2.3080	2.3080	1.8829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.484	F2	P1	F4	92.770
F2	P1	F5	92.770	F2	P1	F6	95.900
F2	P1	F7	159.616	F3	P1	F4	92.770
F3	P1	F5	92.770	F3	P1	F6	159.616
F3	P1	F7	95.900	F4	P1	F5	170.946
F4	P1	F6	86.156	F4	P1	F7	86.156
F5	P1	F6	86.156	F5	P1	F7	86.156
F6	P1	F7	63.717

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)

using model chemistry: CCSD(T)/6-31G*

States and conformations

	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: CCSD(T)/6-31G*

States and conformations

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)