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	hartrees
Energy at 0K	-934.745881
Energy at 298.15K	-934.749648
HF Energy	-934.745881
Nuclear repulsion energy	514.843953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	978	942	220.12
2	A₁	750	723	0.92
3	A₁	664	640	9.77
4	A₁	507	489	84.15
5	A₁	386	372	9.34
6	A₁	252	243	0.04
7	A₂	386	372	0.00
8	A₂	265	255	0.00
9	B₁	1084	1044	210.20
10	B₁	444	428	52.08
11	B₁	372	359	2.73
12	B₂	998	962	67.85
13	B₂	431	416	38.53
14	B₂	246	237	0.19
15	B₂	177	171	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.179
F2	0.000	1.273	1.169
F3	0.000	-1.273	1.169
F4	1.618	0.000	0.037
F5	-1.618	0.000	0.037
F6	0.000	0.935	-1.355
F7	0.000	-0.935	-1.355

	P1	F2	F3	F4	F5	F6	F7
P1		1.6129	1.6129	1.6241	1.6241	1.7967	1.7967
F2	1.6129		2.5457	2.3494	2.3494	2.5471	3.3541
F3	1.6129	2.5457		2.3494	2.3494	3.3541	2.5471
F4	1.6241	2.3494	2.3494		3.2358	2.3304	2.3304
F5	1.6241	2.3494	2.3494	3.2358		2.3304	2.3304
F6	1.7967	2.5471	3.3541	2.3304	2.3304		1.8707
F7	1.7967	3.3541	2.5471	2.3304	2.3304	1.8707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.219	F2	P1	F4	93.073
F2	P1	F5	93.073	F2	P1	F6	96.519
F2	P1	F7	159.262	F3	P1	F4	93.073
F3	P1	F5	93.073	F3	P1	F6	159.262
F3	P1	F7	96.519	F4	P1	F5	169.986
F4	P1	F6	85.726	F4	P1	F7	85.726
F5	P1	F6	85.726	F5	P1	F7	85.726
F6	P1	F7	62.744

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

using model chemistry: HSEh1PBE/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	1.876
2	F	-0.365
3	F	-0.365
4	F	-0.387
5	F	-0.387
6	F	-0.186
7	F	-0.186

	x	y	z	Total
	0.000	0.000	-0.637	0.637
CHELPG
AIM
ESP

<r²>	177.214
(<r²>)^1/2	13.312

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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