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	hartrees
Energy at 0K	-936.990751
Energy at 298.15K	-936.994362
HF Energy	-936.990751
Nuclear repulsion energy	530.042194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	723	711	0.00
2	A₁	694	683	5.65
3	A₁	571	562	0.00
4	A₁	427	420	0.00
5	A₁	376	370	3.14
6	A₁	223	220	0.84
7	A₂	394	387	0.00
8	A₂	217	213	0.00
9	B₁	890	875	25.51
10	B₁	394	388	0.00
11	B₁	378	372	3.75
12	B₂	706	695	13.55
13	B₂	496	488	0.00
14	B₂	403	396	9.30
15	B₂	251	247	0.09

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-0.000
F2	0.000	1.155	1.155
F3	0.000	-1.155	1.155
F4	1.582	0.000	0.000
F5	-1.582	0.000	0.000
F6	0.000	1.154	-1.155
F7	0.000	-1.154	-1.155

	P1	F2	F3	F4	F5	F6	F7
P1		1.6338	1.6338	1.5820	1.5820	1.6333	1.6333
F2	1.6338		2.3105	2.2739	2.2739	2.3106	3.2671
F3	1.6338	2.3105		2.2739	2.2739	3.2671	2.3106
F4	1.5820	2.2739	2.2739		3.1639	2.2741	2.2741
F5	1.5820	2.2739	2.2739	3.1639		2.2741	2.2741
F6	1.6333	2.3106	3.2671	2.2741	2.2741		2.3090
F7	1.6333	3.2671	2.3106	2.2741	2.2741	2.3090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	89.999	F2	P1	F4	89.988
F2	P1	F5	89.988	F2	P1	F6	90.022
F2	P1	F7	179.979	F3	P1	F4	89.988
F3	P1	F5	89.988	F3	P1	F6	179.979
F3	P1	F7	90.022	F4	P1	F5	179.966
F4	P1	F6	90.012	F4	P1	F7	90.012
F5	P1	F6	90.012	F5	P1	F7	90.012
F6	P1	F7	89.957

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

using model chemistry: LSDA/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	1.404
2	F	-0.197
3	F	-0.197
4	F	-0.309
5	F	-0.309
6	F	-0.197
7	F	-0.197

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

<r²>	168.100
(<r²>)^1/2	12.965

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

using model chemistry: LSDA/6-311G*

States and conformations

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