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	hartrees
Energy at 0K	-939.736266
Energy at 298.15K	-939.740129
HF Energy	-939.736266
Nuclear repulsion energy	524.464987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	905	865	291.65
2	A₁	734	701	19.75
3	A₁	578	552	18.42
4	A₁	517	494	83.36
5	A₁	381	364	3.83
6	A₁	282	269	0.00
7	A₂	448	428	0.00
8	A₂	299	286	0.00
9	B₁	998	954	387.35
10	B₁	509	486	38.56
11	B₁	438	419	2.79
12	B₂	926	885	123.91
13	B₂	486	465	20.86
14	B₂	205	196	0.02
15	B₂	149	142	1.25

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.170
F2	0.000	1.237	1.137
F3	0.000	-1.237	1.137
F4	1.583	0.000	0.048
F5	-1.583	0.000	0.048
F6	0.000	0.960	-1.326
F7	0.000	-0.960	-1.326

	P1	F2	F3	F4	F5	F6	F7
P1		1.5703	1.5703	1.5877	1.5877	1.7778	1.7778
F2	1.5703		2.4740	2.2853	2.2853	2.4789	3.3009
F3	1.5703	2.4740		2.2853	2.2853	3.3009	2.4789
F4	1.5877	2.2853	2.2853		3.1661	2.3058	2.3058
F5	1.5877	2.2853	2.2853	3.1661		2.3058	2.3058
F6	1.7778	2.4789	3.3009	2.3058	2.3058		1.9205
F7	1.7778	3.3009	2.4789	2.3058	2.3058	1.9205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.953	F2	P1	F4	92.712
F2	P1	F5	92.712	F2	P1	F6	95.332
F2	P1	F7	160.715	F3	P1	F4	92.712
F3	P1	F5	92.712	F3	P1	F6	160.715
F3	P1	F7	95.332	F4	P1	F5	171.189
F4	P1	F6	86.293	F4	P1	F7	86.293
F5	P1	F6	86.293	F5	P1	F7	86.293
F6	P1	F7	65.384

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	P	2.937
2	F	-0.595
3	F	-0.595
4	F	-0.587
5	F	-0.587
6	F	-0.286
7	F	-0.286

	x	y	z	Total
	0.000	0.000	-0.694	0.694
CHELPG
AIM
ESP

<r²>	171.546
(<r²>)^1/2	13.098

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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