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	hartrees
Energy at 0K	-940.577200
Energy at 298.15K	-940.580992
HF Energy	-940.577200
Nuclear repulsion energy	522.176907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	881	881	251.22
2	A₁	712	712	18.50
3	A₁	554	554	12.78
4	A₁	501	501	85.28
5	A₁	348	348	7.38
6	A₁	278	278	0.07
7	A₂	443	443	0.00
8	A₂	295	295	0.00
9	B₁	983	983	372.65
10	B₁	506	506	41.27
11	B₁	428	428	4.58
12	B₂	907	907	127.99
13	B₂	478	478	22.86
14	B₂	199	199	0.00
15	B₂	169	169	0.06

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.177
F2	0.000	1.236	1.147
F3	0.000	-1.236	1.147
F4	1.581	0.000	0.043
F5	-1.581	0.000	0.043
F6	0.000	0.977	-1.337
F7	0.000	-0.977	-1.337

	P1	F2	F3	F4	F5	F6	F7
P1		1.5714	1.5714	1.5865	1.5865	1.8012	1.8012
F2	1.5714		2.4725	2.2903	2.2903	2.4965	3.3264
F3	1.5714	2.4725		2.2903	2.2903	3.3264	2.4965
F4	1.5865	2.2903	2.2903		3.1617	2.3145	2.3145
F5	1.5865	2.2903	2.2903	3.1617		2.3145	2.3145
F6	1.8012	2.4965	3.3264	2.3145	2.3145		1.9546
F7	1.8012	3.3264	2.4965	2.3145	2.3145	1.9546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.763	F2	P1	F4	92.979
F2	P1	F5	92.979	F2	P1	F6	95.259
F2	P1	F7	160.978	F3	P1	F4	92.979
F3	P1	F5	92.979	F3	P1	F6	160.978
F3	P1	F7	95.259	F4	P1	F5	170.340
F4	P1	F6	85.944	F4	P1	F7	85.944
F5	P1	F6	85.944	F5	P1	F7	85.944
F6	P1	F7	65.719

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

using model chemistry: TPSSh/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	1.591
2	F	-0.307
3	F	-0.307
4	F	-0.331
5	F	-0.331
6	F	-0.158
7	F	-0.158

	x	y	z	Total
	0.000	0.000	-0.501	0.501
CHELPG
AIM
ESP

<r²>	172.996
(<r²>)^1/2	13.153

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

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

States and conformations

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