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	hartrees
Energy at 0K	-939.955003
Energy at 298.15K
HF Energy	-939.955003
Nuclear repulsion energy	524.880410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	907	871	291.10
2	A₁	729	700	21.81
3	A₁	570	548	7.95
4	A₁	519	498	103.03
5	A₁	373	358	8.47
6	A₁	286	275	0.06
7	A₂	455	437	0.00
8	A₂	301	289	0.00
9	B₁	1005	966	384.88
10	B₁	519	498	43.21
11	B₁	439	422	4.86
12	B₂	927	890	120.46
13	B₂	492	473	23.42
14	B₂	202	194	0.00
15	B₂	112i	107i	2.53

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.178
F2	0.000	1.230	1.142
F3	0.000	-1.230	1.142
F4	1.572	0.000	0.045
F5	-1.572	0.000	0.045
F6	0.000	0.966	-1.334
F7	0.000	-0.966	-1.334

	P1	F2	F3	F4	F5	F6	F7
P1		1.5627	1.5627	1.5780	1.5780	1.7942	1.7942
F2	1.5627		2.4591	2.2778	2.2778	2.4904	3.3095
F3	1.5627	2.4591		2.2778	2.2778	3.3095	2.4904
F4	1.5780	2.2778	2.2778		3.1448	2.3037	2.3037
F5	1.5780	2.2778	2.2778	3.1448		2.3037	2.3037
F6	1.7942	2.4904	3.3095	2.3037	2.3037		1.9317
F7	1.7942	3.3095	2.4904	2.3037	2.3037	1.9317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.781	F2	P1	F4	92.980
F2	P1	F5	92.980	F2	P1	F6	95.540
F2	P1	F7	160.680	F3	P1	F4	92.980
F3	P1	F5	92.980	F3	P1	F6	160.680
F3	P1	F7	95.540	F4	P1	F5	170.335
F4	P1	F6	85.929	F4	P1	F7	85.929
F5	P1	F6	85.929	F5	P1	F7	85.929
F6	P1	F7	65.140

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	P	1.616
2	F	-0.313
3	F	-0.313
4	F	-0.334
5	F	-0.334
6	F	-0.161
7	F	-0.161

	x	y	z	Total
	0.000	0.000	-0.509	0.509
CHELPG
AIM
ESP

<r²>	171.549
(<r²>)^1/2	13.098

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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