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	hartrees
Energy at 0K	-938.540988
Energy at 298.15K	-938.545621
HF Energy	-937.355770
Nuclear repulsion energy	522.696103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	912	858	355.93
2	A₁	755	711	15.36
3	A₁	649	611	0.01
4	A₁	527	496	108.99
5	A₁	417	392	2.06
6	A₁	286	269	0.05
7	A₂	451	424	0.00
8	A₂	306	288	0.00
9	B₁	992	933	394.56
10	B₁	512	481	41.15
11	B₁	441	415	2.82
12	B₂	5827	5481	2211141.00
13	B₂	832	783	14.02
14	B₂	495	465	19.42
15	B₂	209	196	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.174
F2	0.000	1.246	1.144
F3	0.000	-1.246	1.144
F4	1.592	0.000	0.053
F5	-1.592	0.000	0.053
F6	0.000	0.932	-1.343
F7	0.000	-0.932	-1.343

	P1	F2	F3	F4	F5	F6	F7
P1		1.5789	1.5789	1.5970	1.5970	1.7807	1.7807
F2	1.5789		2.4922	2.2973	2.2973	2.5064	3.3060
F3	1.5789	2.4922		2.2973	2.2973	3.3060	2.5064
F4	1.5970	2.2973	2.2973		3.1849	2.3140	2.3140
F5	1.5970	2.2973	2.2973	3.1849		2.3140	2.3140
F6	1.7807	2.5064	3.3060	2.3140	2.3140		1.8650
F7	1.7807	3.3060	2.5064	2.3140	2.3140	1.8650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.221	F2	P1	F4	92.664
F2	P1	F5	92.664	F2	P1	F6	96.311
F2	P1	F7	159.468	F3	P1	F4	92.664
F3	P1	F5	92.664	F3	P1	F6	159.468
F3	P1	F7	96.311	F4	P1	F5	171.321
F4	P1	F6	86.304	F4	P1	F7	86.304
F5	P1	F6	86.304	F5	P1	F7	86.304
F6	P1	F7	63.158

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

using model chemistry: MP2/6-31+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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All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: MP2/6-31+G**

States and conformations

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