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	hartrees
Energy at 0K	-939.736714
Energy at 298.15K
HF Energy	-939.736714
Nuclear repulsion energy	519.425622

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-0.000
F2	0.000	1.167	1.166
F3	0.000	-1.167	1.166
F4	1.649	0.000	0.000
F5	-1.649	0.000	0.000
F6	0.000	1.167	-1.166
F7	0.000	-1.167	-1.166

	P1	F2	F3	F4	F5	F6	F7
P1		1.6493	1.6493	1.6490	1.6490	1.6493	1.6493
F2	1.6493		2.3333	2.3321	2.3321	2.3315	3.2986
F3	1.6493	2.3333		2.3321	2.3321	3.2986	2.3315
F4	1.6490	2.3321	2.3321		3.2980	2.3324	2.3324
F5	1.6490	2.3321	2.3321	3.2980		2.3324	2.3324
F6	1.6493	2.3315	3.2986	2.3324	2.3324		2.3334
F7	1.6493	3.2986	2.3315	2.3324	2.3324	2.3334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	90.043	F2	P1	F4	89.992
F2	P1	F5	89.992	F2	P1	F6	89.955
F2	P1	F7	179.998	F3	P1	F4	89.992
F3	P1	F5	89.992	F3	P1	F6	179.998
F3	P1	F7	89.955	F4	P1	F5	179.978
F4	P1	F6	90.008	F4	P1	F7	90.008
F5	P1	F6	90.008	F5	P1	F7	90.008
F6	P1	F7	90.047

Number	Element	Mulliken
1	P	2.934
2	F	-0.489
3	F	-0.489
4	F	-0.489
5	F	-0.489
6	F	-0.489
7	F	-0.489

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

using model chemistry: PBEPBE/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z
x	7.329	0.000	0.150
y	0.000	7.231	0.000
z	0.150	0.000	7.435

<r²>	174.030
(<r²>)^1/2	13.192

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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