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	hartrees
Energy at 0K	-934.672306
Energy at 298.15K	-934.676161
HF Energy	-934.410915
Nuclear repulsion energy	514.483749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	981	981	227.83
2	A₁	754	754	1.09
3	A₁	673	673	7.18
4	A₁	519	519	98.17
5	A₁	394	394	10.00
6	A₁	258	258	0.05
7	A₂	394	394	0.00
8	A₂	269	269	0.00
9	B₁	1085	1085	208.83
10	B₁	452	452	55.79
11	B₁	379	379	3.43
12	B₂	1006	1006	75.65
13	B₂	439	439	40.03
14	B₂	259	259	0.24
15	B₂	181	181	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.181
F2	0.000	1.274	1.170
F3	0.000	-1.274	1.170
F4	1.618	0.000	0.040
F5	-1.618	0.000	0.040
F6	0.000	0.932	-1.361
F7	0.000	-0.932	-1.361

	P1	F2	F3	F4	F5	F6	F7
P1		1.6121	1.6121	1.6242	1.6242	1.8023	1.8023
F2	1.6121		2.5473	2.3488	2.3488	2.5537	3.3572
F3	1.6121	2.5473		2.3488	2.3488	3.3572	2.5537
F4	1.6242	2.3488	2.3488		3.2359	2.3343	2.3343
F5	1.6242	2.3488	2.3488	3.2359		2.3343	2.3343
F6	1.8023	2.5537	3.3572	2.3343	2.3343		1.8646
F7	1.8023	3.3572	2.5537	2.3343	2.3343	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.377	F2	P1	F4	93.065
F2	P1	F5	93.065	F2	P1	F6	96.661
F2	P1	F7	158.962	F3	P1	F4	93.065
F3	P1	F5	93.065	F3	P1	F6	158.962
F3	P1	F7	96.661	F4	P1	F5	169.994
F4	P1	F6	85.720	F4	P1	F7	85.720
F5	P1	F6	85.720	F5	P1	F7	85.720
F6	P1	F7	62.300

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

using model chemistry: B2PLYP/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	1.944
2	F	-0.379
3	F	-0.379
4	F	-0.401
5	F	-0.401
6	F	-0.192
7	F	-0.192

	x	y	z	Total
	0.000	0.000	-0.635	0.635
CHELPG
AIM
ESP

<r²>	177.647
(<r²>)^1/2	13.328

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

using model chemistry: B2PLYP/3-21G

States and conformations

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