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	hartrees
Energy at 0K	-936.861310
Energy at 298.15K
HF Energy	-936.861310
Nuclear repulsion energy	537.449857

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-0.001
F2	0.000	1.128	1.126
F3	0.000	-1.128	1.126
F4	1.594	0.000	0.003
F5	-1.594	0.000	0.003
F6	0.000	1.127	-1.127
F7	0.000	-1.127	-1.127

	P1	F2	F3	F4	F5	F6	F7
P1		1.5944	1.5944	1.5940	1.5940	1.5933	1.5933
F2	1.5944		2.2566	2.2527	2.2527	2.2529	3.1877
F3	1.5944	2.2566		2.2527	2.2527	3.1877	2.2529
F4	1.5940	2.2527	2.2527		3.1880	2.2556	2.2556
F5	1.5940	2.2527	2.2527	3.1880		2.2556	2.2556
F6	1.5933	2.2529	3.1877	2.2556	2.2556		2.2538
F7	1.5933	3.1877	2.2529	2.2556	2.2556	2.2538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	90.090	F2	P1	F4	89.906
F2	P1	F5	89.906	F2	P1	F6	89.941
F2	P1	F7	179.969	F3	P1	F4	89.906
F3	P1	F5	89.906	F3	P1	F6	179.969
F3	P1	F7	89.941	F4	P1	F5	179.734
F4	P1	F6	90.094	F4	P1	F7	90.094
F5	P1	F6	90.094	F5	P1	F7	90.094
F6	P1	F7	90.028

Number	Element	Mulliken
1	P	0.361
2	F	-0.072
3	F	-0.072
4	F	-0.036
5	F	-0.036
6	F	-0.072
7	F	-0.072

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

using model chemistry: LSDA/6-31G(2df,p)

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>	162.784
(<r²>)^1/2	12.759

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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