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	hartrees
Energy at 0K	-940.512104
Energy at 298.15K	-940.516171
HF Energy	-940.512104
Nuclear repulsion energy	528.181461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	917	876	276.86
2	A₁	747	714	28.15
3	A₁	583	557	9.04
4	A₁	534	511	92.07
5	A₁	391	374	5.23
6	A₁	291	278	0.00
7	A₂	466	446	0.00
8	A₂	312	298	0.00
9	B₁	995	951	364.16
10	B₁	531	508	37.71
11	B₁	455	435	2.68
12	B₂	940	898	115.29
13	B₂	504	482	18.79
14	B₂	218	209	0.22
15	B₂	169	161	2.25

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.169
F2	0.000	1.225	1.129
F3	0.000	-1.225	1.129
F4	1.570	0.000	0.049
F5	-1.570	0.000	0.049
F6	0.000	0.957	-1.320
F7	0.000	-0.957	-1.320

	P1	F2	F3	F4	F5	F6	F7
P1		1.5562	1.5562	1.5748	1.5748	1.7702	1.7702
F2	1.5562		2.4497	2.2656	2.2656	2.4637	3.2802
F3	1.5562	2.4497		2.2656	2.2656	3.2802	2.4637
F4	1.5748	2.2656	2.2656		3.1404	2.2925	2.2925
F5	1.5748	2.2656	2.2656	3.1404		2.2925	2.2925
F6	1.7702	2.4637	3.2802	2.2925	2.2925		1.9145
F7	1.7702	3.2802	2.4637	2.2925	2.2925	1.9145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.824	F2	P1	F4	92.700
F2	P1	F5	92.700	F2	P1	F6	95.354
F2	P1	F7	160.822	F3	P1	F4	92.700
F3	P1	F5	92.700	F3	P1	F6	160.822
F3	P1	F7	95.354	F4	P1	F5	171.239
F4	P1	F6	86.316	F4	P1	F7	86.316
F5	P1	F6	86.316	F5	P1	F7	86.316
F6	P1	F7	65.469

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

using model chemistry: wB97X-D/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	1.042
2	F	-0.212
3	F	-0.212
4	F	-0.230
5	F	-0.230
6	F	-0.078
7	F	-0.078

	x	y	z	Total
	0.000	0.000	-0.691	0.691
CHELPG
AIM
ESP

<r²>	168.986
(<r²>)^1/2	12.999

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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