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	hartrees
Energy at 0K	-937.499005
Energy at 298.15K	-937.504013
HF Energy	-937.499005
Nuclear repulsion energy	534.800441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	990	899	347.14
2	A₁	795	723	38.92
3	A₁	615	559	0.00
4	A₁	570	518	152.34
5	A₁	431	391	19.55
6	A₁	323	294	0.00
7	A₂	505	459	0.00
8	A₂	332	302	0.00
9	B₁	1102	1001	468.10
10	B₁	575	523	56.30
11	B₁	486	441	6.77
12	B₂	2141	1945	39226.91
13	B₂	884	803	116.62
14	B₂	541	491	9.34
15	B₂	233	212	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.175
F2	0.000	1.207	1.120
F3	0.000	-1.207	1.120
F4	1.544	0.000	0.051
F5	-1.544	0.000	0.051
F6	0.000	0.938	-1.317
F7	0.000	-0.938	-1.317

	P1	F2	F3	F4	F5	F6	F7
P1		1.5331	1.5331	1.5486	1.5486	1.7631	1.7631
F2	1.5331		2.4144	2.2324	2.2324	2.4526	3.2473
F3	1.5331	2.4144		2.2324	2.2324	3.2473	2.4526
F4	1.5486	2.2324	2.2324		3.0871	2.2660	2.2660
F5	1.5486	2.2324	2.2324	3.0871		2.2660	2.2660
F6	1.7631	2.4526	3.2473	2.2660	2.2660		1.8763
F7	1.7631	3.2473	2.4526	2.2660	2.2660	1.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.891	F2	P1	F4	92.841
F2	P1	F5	92.841	F2	P1	F6	95.907
F2	P1	F7	160.203	F3	P1	F4	92.841
F3	P1	F5	92.841	F3	P1	F6	160.203
F3	P1	F7	95.907	F4	P1	F5	170.777
F4	P1	F6	86.097	F4	P1	F7	86.097
F5	P1	F6	86.097	F5	P1	F7	86.097
F6	P1	F7	64.296

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

using model chemistry: HF/6-311G**

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	2.050
2	F	-0.396
3	F	-0.396
4	F	-0.418
5	F	-0.418
6	F	-0.211
7	F	-0.211

	x	y	z	Total
	0.000	0.000	-0.528	0.528
CHELPG
AIM
ESP

<r²>	166.512
(<r²>)^1/2	12.904

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

using model chemistry: HF/6-311G**

States and conformations

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