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	hartrees
Energy at 0K	-939.297142
Energy at 298.15K
HF Energy	-937.631724
Nuclear repulsion energy	531.899994

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.217	1.122
F3	0.000	-1.217	1.122
F4	1.564	0.000	0.052
F5	-1.564	0.000	0.052
F6	0.000	0.940	-1.312
F7	0.000	-0.940	-1.312

	P1	F2	F3	F4	F5	F6	F7
P1		1.5478	1.5478	1.5679	1.5679	1.7512	1.7512
F2	1.5478		2.4342	2.2519	2.2519	2.4498	3.2520
F3	1.5478	2.4342		2.2519	2.2519	3.2520	2.4498
F4	1.5679	2.2519	2.2519		3.1277	2.2781	2.2781
F5	1.5679	2.2519	2.2519	3.1277		2.2781	2.2781
F6	1.7512	2.4498	3.2520	2.2781	2.2781		1.8791
F7	1.7512	3.2520	2.4498	2.2781	2.2781	1.8791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.687	F2	P1	F4	92.561
F2	P1	F5	92.561	F2	P1	F6	95.709
F2	P1	F7	160.605	F3	P1	F4	92.561
F3	P1	F5	92.561	F3	P1	F6	160.605
F3	P1	F7	95.709	F4	P1	F5	171.705
F4	P1	F6	86.501	F4	P1	F7	86.501
F5	P1	F6	86.501	F5	P1	F7	86.501
F6	P1	F7	64.896

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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ

States and conformations

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