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	hartrees
Energy at 0K	-940.066172
Energy at 298.15K	-940.070141
HF Energy	-940.066172
Nuclear repulsion energy	528.494039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	908	872	260.28
2	A₁	746	717	25.40
3	A₁	575	552	13.91
4	A₁	530	509	83.03
5	A₁	381	366	4.89
6	A₁	289	278	0.00
7	A₂	464	446	0.00
8	A₂	313	301	0.00
9	B₁	998	960	355.01
10	B₁	528	508	37.08
11	B₁	453	435	2.50
12	B₂	929	893	110.30
13	B₂	501	482	17.93
14	B₂	213	205	0.02
15	B₂	132	127	1.84

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.224	1.129
F3	0.000	-1.224	1.129
F4	1.570	0.000	0.048
F5	-1.570	0.000	0.048
F6	0.000	0.959	-1.316
F7	0.000	-0.959	-1.316

	P1	F2	F3	F4	F5	F6	F7
P1		1.5565	1.5565	1.5747	1.5747	1.7663	1.7663
F2	1.5565		2.4483	2.2653	2.2653	2.4588	3.2775
F3	1.5565	2.4483		2.2653	2.2653	3.2775	2.4588
F4	1.5747	2.2653	2.2653		3.1402	2.2902	2.2902
F5	1.5747	2.2653	2.2653	3.1402		2.2902	2.2902
F6	1.7663	2.4588	3.2775	2.2902	2.2902		1.9184
F7	1.7663	3.2775	2.4588	2.2902	2.2902	1.9184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.717	F2	P1	F4	92.684
F2	P1	F5	92.684	F2	P1	F6	95.250
F2	P1	F7	161.033	F3	P1	F4	92.684
F3	P1	F5	92.684	F3	P1	F6	161.033
F3	P1	F7	95.250	F4	P1	F5	171.303
F4	P1	F6	86.350	F4	P1	F7	86.350
F5	P1	F6	86.350	F5	P1	F7	86.350
F6	P1	F7	65.784

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

using model chemistry: HSEh1PBE/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	1.036
2	F	-0.212
3	F	-0.212
4	F	-0.230
5	F	-0.230
6	F	-0.076
7	F	-0.076

	x	y	z	Total
	0.000	0.000	-0.719	0.719
CHELPG
AIM
ESP

<r²>	168.821
(<r²>)^1/2	12.993

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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