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	hartrees
Energy at 0K	-932.369177
Energy at 298.15K
HF Energy	-932.369177
Nuclear repulsion energy	523.981466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1073	971	281.56
2	A₁	839	760	3.18
3	A₁	699	633	16.91
4	A₁	565	512	139.80
5	A₁	446	404	13.55
6	A₁	286	259	0.07
7	A₂	443	401	0.00
8	A₂	304	275	0.00
9	B₁	1198	1085	280.28
10	B₁	505	457	81.77
11	B₁	436	395	3.82
12	B₂	1018	922	35.53
13	B₂	492	446	64.76
14	B₂	204	185	0.29
15	B₂	2513i	2275i	57695.39

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.177
F2	0.000	1.253	1.143
F3	0.000	-1.253	1.143
F4	1.590	0.000	0.044
F5	-1.590	0.000	0.044
F6	0.000	0.917	-1.335
F7	0.000	-0.917	-1.335

	P1	F2	F3	F4	F5	F6	F7
P1		1.5828	1.5828	1.5958	1.5958	1.7678	1.7678
F2	1.5828		2.5068	2.3041	2.3041	2.5009	3.2940
F3	1.5828	2.5068		2.3041	2.3041	3.2940	2.5009
F4	1.5958	2.3041	2.3041		3.1805	2.2955	2.2955
F5	1.5958	2.3041	2.3041	3.1805		2.2955	2.2955
F6	1.7678	2.5009	3.2940	2.2955	2.2955		1.8334
F7	1.7678	3.2940	2.5009	2.2955	2.2955	1.8334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.723	F2	P1	F4	92.918
F2	P1	F5	92.918	F2	P1	F6	96.403
F2	P1	F7	158.874	F3	P1	F4	92.918
F3	P1	F5	92.918	F3	P1	F6	158.874
F3	P1	F7	96.403	F4	P1	F5	170.436
F4	P1	F6	85.912	F4	P1	F7	85.912
F5	P1	F6	85.912	F5	P1	F7	85.912
F6	P1	F7	62.471

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

using model chemistry: HF/3-21G

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	2.432
2	F	-0.473
3	F	-0.473
4	F	-0.495
5	F	-0.495
6	F	-0.249
7	F	-0.249

	x	y	z	Total
	0.000	0.000	-0.649	0.649
CHELPG
AIM
ESP

<r²>	172.776
(<r²>)^1/2	13.144

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

using model chemistry: HF/3-21G

States and conformations

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