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	hartrees
Energy at 0K	-940.007978
Energy at 298.15K	-940.011962
HF Energy	-940.007978
Nuclear repulsion energy	528.580504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	903	869	255.26
2	A₁	744	715	26.94
3	A₁	578	555	9.59
4	A₁	527	507	85.24
5	A₁	386	371	4.45
6	A₁	287	276	0.00
7	A₂	463	445	0.00
8	A₂	312	300	0.00
9	B₁	990	952	347.52
10	B₁	526	506	35.98
11	B₁	451	434	2.35
12	B₂	926	890	112.97
13	B₂	499	480	17.86
14	B₂	213	204	0.02
15	B₂	146	141	1.51

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.226	1.127
F3	0.000	-1.226	1.127
F4	1.571	0.000	0.049
F5	-1.571	0.000	0.049
F6	0.000	0.955	-1.316
F7	0.000	-0.955	-1.316

	P1	F2	F3	F4	F5	F6	F7
P1		1.5566	1.5566	1.5757	1.5757	1.7644	1.7644
F2	1.5566		2.4513	2.2655	2.2655	2.4579	3.2750
F3	1.5566	2.4513		2.2655	2.2655	3.2750	2.4579
F4	1.5757	2.2655	2.2655		3.1427	2.2905	2.2905
F5	1.5757	2.2655	2.2655	3.1427		2.2905	2.2905
F6	1.7644	2.4579	3.2750	2.2905	2.2905		1.9108
F7	1.7644	3.2750	2.4579	2.2905	2.2905	1.9108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.883	F2	P1	F4	92.645
F2	P1	F5	92.645	F2	P1	F6	95.274
F2	P1	F7	160.843	F3	P1	F4	92.645
F3	P1	F5	92.645	F3	P1	F6	160.843
F3	P1	F7	95.274	F4	P1	F5	171.413
F4	P1	F6	86.391	F4	P1	F7	86.391
F5	P1	F6	86.391	F5	P1	F7	86.391
F6	P1	F7	65.569

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

using model chemistry: PBE1PBE/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	2.655
2	F	-0.528
3	F	-0.528
4	F	-0.530
5	F	-0.530
6	F	-0.269
7	F	-0.269

	x	y	z	Total
	0.000	0.000	-0.753	0.753
CHELPG
AIM
ESP

<r²>	168.997
(<r²>)^1/2	13.000

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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