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	hartrees
Energy at 0K	-935.604066
Energy at 298.15K	-935.608324
HF Energy	-935.604066
Nuclear repulsion energy	527.895217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	991	953	240.47
2	A₁	791	761	5.29
3	A₁	654	629	13.72
4	A₁	530	510	84.27
5	A₁	399	384	0.63
6	A₁	291	280	0.00
7	A₂	458	440	0.00
8	A₂	311	299	0.00
9	B₁	1104	1062	305.78
10	B₁	520	500	45.77
11	B₁	443	426	3.90
12	B₂	1021	982	100.87
13	B₂	493	475	27.07
14	B₂	290	279	0.41
15	B₂	209	201	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.168
F2	0.000	1.230	1.135
F3	0.000	-1.230	1.135
F4	1.574	0.000	0.040
F5	-1.574	0.000	0.040
F6	0.000	0.947	-1.315
F7	0.000	-0.947	-1.315

	P1	F2	F3	F4	F5	F6	F7
P1		1.5648	1.5648	1.5796	1.5796	1.7595	1.7595
F2	1.5648		2.4595	2.2785	2.2785	2.4666	3.2777
F3	1.5648	2.4595		2.2785	2.2785	3.2777	2.4666
F4	1.5796	2.2785	2.2785		3.1488	2.2828	2.2828
F5	1.5796	2.2785	2.2785	3.1488		2.2828	2.2828
F6	1.7595	2.4666	3.2777	2.2828	2.2828		1.8944
F7	1.7595	3.2777	2.4666	2.2828	2.2828	1.8944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.607	F2	P1	F4	92.875
F2	P1	F5	92.875	F2	P1	F6	95.627
F2	P1	F7	160.766	F3	P1	F4	92.875
F3	P1	F5	92.875	F3	P1	F6	160.766
F3	P1	F7	95.627	F4	P1	F5	170.696
F4	P1	F6	86.081	F4	P1	F7	86.081
F5	P1	F6	86.081	F5	P1	F7	86.081
F6	P1	F7	65.139

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

using model chemistry: B3LYP/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	1.465
2	F	-0.278
3	F	-0.278
4	F	-0.308
5	F	-0.308
6	F	-0.146
7	F	-0.146

	x	y	z	Total
	0.000	0.000	-0.774	0.774
CHELPG
AIM
ESP

<r²>	168.661
(<r²>)^1/2	12.987

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

using model chemistry: B3LYP/3-21G*

States and conformations

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