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	hartrees
Energy at 0K	-939.995690
Energy at 298.15K	-939.999707
HF Energy	-939.995690
Nuclear repulsion energy	528.968979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	912	877	262.07
2	A₁	749	720	25.23
3	A₁	579	556	14.11
4	A₁	531	511	82.35
5	A₁	384	369	4.55
6	A₁	290	279	0.00
7	A₂	465	447	0.00
8	A₂	314	302	0.00
9	B₁	1002	963	355.59
10	B₁	530	509	37.01
11	B₁	454	436	2.43
12	B₂	933	897	111.07
13	B₂	503	483	18.04
14	B₂	215	206	0.01
15	B₂	148	142	1.78

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.223	1.127
F3	0.000	-1.223	1.127
F4	1.570	0.000	0.048
F5	-1.570	0.000	0.048
F6	0.000	0.957	-1.314
F7	0.000	-0.957	-1.314

	P1	F2	F3	F4	F5	F6	F7
P1		1.5557	1.5557	1.5740	1.5740	1.7631	1.7631
F2	1.5557		2.4470	2.2638	2.2638	2.4560	3.2737
F3	1.5557	2.4470		2.2638	2.2638	3.2737	2.4560
F4	1.5740	2.2638	2.2638		3.1390	2.2882	2.2882
F5	1.5740	2.2638	2.2638	3.1390		2.2882	2.2882
F6	1.7631	2.4560	3.2737	2.2882	2.2882		1.9147
F7	1.7631	3.2737	2.4560	2.2882	2.2882	1.9147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.707	F2	P1	F4	92.658
F2	P1	F5	92.658	F2	P1	F6	95.260
F2	P1	F7	161.033	F3	P1	F4	92.658
F3	P1	F5	92.658	F3	P1	F6	161.033
F3	P1	F7	95.260	F4	P1	F5	171.387
F4	P1	F6	86.385	F4	P1	F7	86.385
F5	P1	F6	86.385	F5	P1	F7	86.385
F6	P1	F7	65.774

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

using model chemistry: PBE1PBE/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	1.019
2	F	-0.209
3	F	-0.209
4	F	-0.227
5	F	-0.227
6	F	-0.073
7	F	-0.073

	x	y	z	Total
	0.000	0.000	-0.743	0.743
CHELPG
AIM
ESP

<r²>	168.528
(<r²>)^1/2	12.982

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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