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	hartrees
Energy at 0K	-938.885337
Energy at 298.15K
HF Energy	-937.495289
Nuclear repulsion energy	525.092949

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.181
F2	0.000	1.228	1.143
F3	0.000	-1.228	1.143
F4	1.570	0.000	0.052
F5	-1.570	0.000	0.052
F6	0.000	0.954	-1.345
F7	0.000	-0.954	-1.345

	P1	F2	F3	F4	F5	F6	F7
P1		1.5602	1.5602	1.5755	1.5755	1.7997	1.7997
F2	1.5602		2.4570	2.2725	2.2725	2.5028	3.3095
F3	1.5602	2.4570		2.2725	2.2725	3.3095	2.5028
F4	1.5755	2.2725	2.2725		3.1404	2.3082	2.3082
F5	1.5755	2.2725	2.2725	3.1404		2.3082	2.3082
F6	1.7997	2.5028	3.3095	2.3082	2.3082		1.9084
F7	1.7997	3.3095	2.5028	2.3082	2.3082	1.9084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.885	F2	P1	F4	92.892
F2	P1	F5	92.892	F2	P1	F6	96.039
F2	P1	F7	160.076	F3	P1	F4	92.892
F3	P1	F5	92.892	F3	P1	F6	160.076
F3	P1	F7	96.039	F4	P1	F5	170.611
F4	P1	F6	86.021	F4	P1	F7	86.021
F5	P1	F6	86.021	F5	P1	F7	86.021
F6	P1	F7	64.037

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

using model chemistry: CCSD(T)/6-311G*

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

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