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	hartrees
Energy at 0K	-939.869200
Energy at 298.15K	-939.873051
HF Energy	-939.869200
Nuclear repulsion energy	520.354547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	898	864	273.92
2	A₁	720	693	12.69
3	A₁	584	562	18.53
4	A₁	501	482	67.91
5	A₁	371	357	1.27
6	A₁	264	254	0.07
7	A₂	428	412	0.00
8	A₂	290	279	0.00
9	B₁	993	955	341.00
10	B₁	493	474	33.37
11	B₁	421	405	1.01
12	B₂	912	877	106.71
13	B₂	470	452	17.38
14	B₂	208	200	2.56
15	B₂	197	190	0.20

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.163
F2	0.000	1.248	1.145
F3	0.000	-1.248	1.145
F4	1.600	0.000	0.051
F5	-1.600	0.000	0.051
F6	0.000	0.967	-1.332
F7	0.000	-0.967	-1.332

	P1	F2	F3	F4	F5	F6	F7
P1		1.5881	1.5881	1.6038	1.6038	1.7803	1.7803
F2	1.5881		2.4965	2.3055	2.3055	2.4929	3.3227
F3	1.5881	2.4965		2.3055	2.3055	3.3227	2.4929
F4	1.6038	2.3055	2.3055		3.1996	2.3249	2.3249
F5	1.6038	2.3055	2.3055	3.1996		2.3249	2.3249
F6	1.7803	2.4929	3.3227	2.3249	2.3249		1.9330
F7	1.7803	3.3227	2.4929	2.3249	2.3249	1.9330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.624	F2	P1	F4	92.485
F2	P1	F5	92.485	F2	P1	F6	95.306
F2	P1	F7	161.070	F3	P1	F4	92.485
F3	P1	F5	92.485	F3	P1	F6	161.070
F3	P1	F7	95.306	F4	P1	F5	171.956
F4	P1	F6	86.623	F4	P1	F7	86.623
F5	P1	F6	86.623	F5	P1	F7	86.623
F6	P1	F7	65.764

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	2.446
2	F	-0.488
3	F	-0.488
4	F	-0.488
5	F	-0.488
6	F	-0.247
7	F	-0.247

	x	y	z	Total
	0.000	0.000	-0.872	0.872
CHELPG
AIM
ESP

<r²>	173.738
(<r²>)^1/2	13.181

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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