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	hartrees
Energy at 0K	-940.713243
Energy at 298.15K	-940.717051
HF Energy	-940.713243
Nuclear repulsion energy	524.870041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	876	847	239.75
2	A₁	725	701	27.77
3	A₁	550	532	7.76
4	A₁	513	497	88.44
5	A₁	363	351	7.04
6	A₁	281	272	0.01
7	A₂	455	440	0.00
8	A₂	303	293	0.00
9	B₁	967	935	343.24
10	B₁	518	501	35.30
11	B₁	441	427	2.52
12	B₂	903	874	118.37
13	B₂	489	473	17.75
14	B₂	206	199	0.02
15	B₂	120	117	0.33

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.172
F2	0.000	1.232	1.136
F3	0.000	-1.232	1.136
F4	1.578	0.000	0.049
F5	-1.578	0.000	0.049
F6	0.000	0.969	-1.327
F7	0.000	-0.969	-1.327

	P1	F2	F3	F4	F5	F6	F7
P1		1.5644	1.5644	1.5830	1.5830	1.7847	1.7847
F2	1.5644		2.4644	2.2783	2.2783	2.4767	3.3031
F3	1.5644	2.4644		2.2783	2.2783	3.3031	2.4767
F4	1.5830	2.2783	2.2783		3.1564	2.3070	2.3070
F5	1.5830	2.2783	2.2783	3.1564		2.3070	2.3070
F6	1.7847	2.4767	3.3031	2.3070	2.3070		1.9382
F7	1.7847	3.3031	2.4767	2.3070	2.3070	1.9382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.927	F2	P1	F4	92.746
F2	P1	F5	92.746	F2	P1	F6	95.149
F2	P1	F7	160.924	F3	P1	F4	92.746
F3	P1	F5	92.746	F3	P1	F6	160.924
F3	P1	F7	95.149	F4	P1	F5	171.081
F4	P1	F6	86.256	F4	P1	F7	86.256
F5	P1	F6	86.256	F5	P1	F7	86.256
F6	P1	F7	65.775

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	2.838
2	F	-0.555
3	F	-0.555
4	F	-0.560
5	F	-0.560
6	F	-0.305
7	F	-0.305

	x	y	z	Total
	0.000	0.000	-0.645	0.645
CHELPG
AIM
ESP

<r²>	171.328
(<r²>)^1/2	13.089

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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