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	hartrees
Energy at 0K	-938.531519
Energy at 298.15K
HF Energy	-937.336898
Nuclear repulsion energy	523.641527

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.177
F2	0.000	1.244	1.140
F3	0.000	-1.244	1.140
F4	1.585	0.000	0.052
F5	-1.585	0.000	0.052
F6	0.000	0.942	-1.339
F7	0.000	-0.942	-1.339

	P1	F2	F3	F4	F5	F6	F7
P1		1.5728	1.5728	1.5896	1.5896	1.7853	1.7853
F2	1.5728		2.4877	2.2897	2.2897	2.4974	3.3052
F3	1.5728	2.4877		2.2897	2.2897	3.3052	2.4974
F4	1.5896	2.2897	2.2897		3.1693	2.3093	2.3093
F5	1.5896	2.2897	2.2897	3.1693		2.3093	2.3093
F6	1.7853	2.4974	3.3052	2.3093	2.3093		1.8841
F7	1.7853	3.3052	2.4974	2.3093	2.3093	1.8841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.529	F2	P1	F4	92.774
F2	P1	F5	92.774	F2	P1	F6	95.888
F2	P1	F7	159.583	F3	P1	F4	92.774
F3	P1	F5	92.774	F3	P1	F6	159.583
F3	P1	F7	95.888	F4	P1	F5	170.929
F4	P1	F6	86.149	F4	P1	F7	86.149
F5	P1	F6	86.149	F5	P1	F7	86.149
F6	P1	F7	63.695

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

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

States and conformations

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