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	hartrees
Energy at 0K	-934.634769
Energy at 298.15K	-934.638195
HF Energy	-934.634769
Nuclear repulsion energy	507.269894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	875	867	98.19
2	A₁	693	687	0.48
3	A₁	606	600	12.15
4	A₁	417	413	46.17
5	A₁	329	326	0.60
6	A₁	231	229	0.12
7	A₂	360	356	0.00
8	A₂	239	237	0.00
9	B₁	1004	995	163.37
10	B₁	413	409	37.18
11	B₁	341	337	2.81
12	B₂	926	918	66.34
13	B₂	393	389	21.55
14	B₂	347	344	5.47
15	B₂	156	155	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.175
F2	0.000	1.291	1.183
F3	0.000	-1.291	1.183
F4	1.642	0.000	0.042
F5	-1.642	0.000	0.042
F6	0.000	0.961	-1.371
F7	0.000	-0.961	-1.371

	P1	F2	F3	F4	F5	F6	F7
P1		1.6380	1.6380	1.6471	1.6471	1.8203	1.8203
F2	1.6380		2.5817	2.3797	2.3797	2.5755	3.4052
F3	1.6380	2.5817		2.3797	2.3797	3.4052	2.5755
F4	1.6471	2.3797	2.3797		3.2836	2.3701	2.3701
F5	1.6471	2.3797	2.3797	3.2836		2.3701	2.3701
F6	1.8203	2.5755	3.4052	2.3701	2.3701		1.9219
F7	1.8203	3.4052	2.5755	2.3701	2.3701	1.9219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.008	F2	P1	F4	92.834
F2	P1	F5	92.834	F2	P1	F6	96.131
F2	P1	F7	159.862	F3	P1	F4	92.834
F3	P1	F5	92.834	F3	P1	F6	159.862
F3	P1	F7	96.131	F4	P1	F5	170.786
F4	P1	F6	86.088	F4	P1	F7	86.088
F5	P1	F6	86.088	F5	P1	F7	86.088
F6	P1	F7	63.731

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

using model chemistry: PBEPBEultrafine/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	1.638
2	F	-0.318
3	F	-0.318
4	F	-0.341
5	F	-0.341
6	F	-0.161
7	F	-0.161

	x	y	z	Total
	0.000	0.000	-0.609	0.609
CHELPG
AIM
ESP

<r²>	181.421
(<r²>)^1/2	13.469

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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