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	hartrees
Energy at 0K	-939.963902
Energy at 298.15K	-939.967780
HF Energy	-939.963902
Nuclear repulsion energy	524.853903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	907	871	295.61
2	A₁	733	703	22.65
3	A₁	565	542	14.95
4	A₁	522	501	88.98
5	A₁	371	356	6.93
6	A₁	286	275	0.04
7	A₂	461	443	0.00
8	A₂	309	296	0.00
9	B₁	1007	967	395.98
10	B₁	525	503	40.31
11	B₁	448	430	3.55
12	B₂	924	886	122.98
13	B₂	497	477	19.81
14	B₂	213	204	0.01
15	B₂	112	107	3.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.232	1.138
F3	0.000	-1.232	1.138
F4	1.581	0.000	0.051
F5	-1.581	0.000	0.051
F6	0.000	0.964	-1.327
F7	0.000	-0.964	-1.327

	P1	F2	F3	F4	F5	F6	F7
P1		1.5694	1.5694	1.5849	1.5849	1.7764	1.7764
F2	1.5694		2.4641	2.2802	2.2802	2.4791	3.3008
F3	1.5694	2.4641		2.2802	2.2802	3.3008	2.4791
F4	1.5849	2.2802	2.2802		3.1615	2.3074	2.3074
F5	1.5849	2.2802	2.2802	3.1615		2.3074	2.3074
F6	1.7764	2.4791	3.3008	2.3074	2.3074		1.9276
F7	1.7764	3.3008	2.4791	2.3074	2.3074	1.9276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.443	F2	P1	F4	92.580
F2	P1	F5	92.580	F2	P1	F6	95.422
F2	P1	F7	161.135	F3	P1	F4	92.580
F3	P1	F5	92.580	F3	P1	F6	161.135
F3	P1	F7	95.422	F4	P1	F5	171.665
F4	P1	F6	86.500	F4	P1	F7	86.500
F5	P1	F6	86.500	F5	P1	F7	86.500
F6	P1	F7	65.713

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

using model chemistry: PBE1PBE/TZVP

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	1.101
2	F	-0.219
3	F	-0.219
4	F	-0.240
5	F	-0.240
6	F	-0.092
7	F	-0.092

	x	y	z	Total
	0.000	0.000	-0.771	0.771
CHELPG
AIM
ESP

<r²>	171.445
(<r²>)^1/2	13.094

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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