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	hartrees
Energy at 0K	-939.965260
Energy at 298.15K
HF Energy	-939.965260
Nuclear repulsion energy	517.654987

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.068
F2	0.000	1.185	1.169
F3	0.000	-1.185	1.169
F4	1.625	0.000	-0.005
F5	-1.625	0.000	-0.005
F6	0.000	1.147	-1.221
F7	0.000	-1.147	-1.221

	P1	F2	F3	F4	F5	F6	F7
P1		1.6175	1.6175	1.6264	1.6264	1.7256	1.7256
F2	1.6175		2.3706	2.3286	2.3286	2.3899	3.3393
F3	1.6175	2.3706		2.3286	2.3286	3.3393	2.3899
F4	1.6264	2.3286	2.3286		3.2495	2.3312	2.3312
F5	1.6264	2.3286	2.3286	3.2495		2.3312	2.3312
F6	1.7256	2.3899	3.3393	2.3312	2.3312		2.2944
F7	1.7256	3.3393	2.3899	2.3312	2.3312	2.2944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	94.247	F2	P1	F4	91.754
F2	P1	F5	91.754	F2	P1	F6	91.210
F2	P1	F7	174.543	F3	P1	F4	91.754
F3	P1	F5	91.754	F3	P1	F6	174.543
F3	P1	F7	91.210	F4	P1	F5	174.844
F4	P1	F6	88.074	F4	P1	F7	88.074
F5	P1	F6	88.074	F5	P1	F7	88.074
F6	P1	F7	83.334

Number	Element	Mulliken
1	P	0.983
2	F	-0.183
3	F	-0.183
4	F	-0.137
5	F	-0.137
6	F	-0.172
7	F	-0.172

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

using model chemistry: PBEPBE/TZVP

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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<r²>	175.182
(<r²>)^1/2	13.236

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

using model chemistry: PBEPBE/TZVP

States and conformations

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