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	hartrees
Energy at 0K	-939.801843
Energy at 298.15K	-939.805726
HF Energy	-939.801843
Nuclear repulsion energy	520.769507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	902	867	275.77
2	A₁	723	696	12.68
3	A₁	588	565	18.29
4	A₁	503	483	68.14
5	A₁	373	359	1.14
6	A₁	265	255	0.08
7	A₂	429	412	0.00
8	A₂	292	281	0.00
9	B₁	997	959	341.94
10	B₁	494	475	33.40
11	B₁	423	406	0.96
12	B₂	916	881	107.63
13	B₂	471	453	17.54
14	B₂	215	207	2.55
15	B₂	198	191	0.12

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.163
F2	0.000	1.247	1.144
F3	0.000	-1.247	1.144
F4	1.599	0.000	0.051
F5	-1.599	0.000	0.051
F6	0.000	0.965	-1.330
F7	0.000	-0.965	-1.330

	P1	F2	F3	F4	F5	F6	F7
P1		1.5873	1.5873	1.6029	1.6029	1.7779	1.7779
F2	1.5873		2.4950	2.3040	2.3040	2.4906	3.3195
F3	1.5873	2.4950		2.3040	2.3040	3.3195	2.4906
F4	1.6029	2.3040	2.3040		3.1981	2.3230	2.3230
F5	1.6029	2.3040	2.3040	3.1981		2.3230	2.3230
F6	1.7779	2.4906	3.3195	2.3230	2.3230		1.9302
F7	1.7779	3.3195	2.4906	2.3230	2.3230	1.9302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.615	F2	P1	F4	92.472
F2	P1	F5	92.472	F2	P1	F6	95.316
F2	P1	F7	161.069	F3	P1	F4	92.472
F3	P1	F5	92.472	F3	P1	F6	161.069
F3	P1	F7	95.316	F4	P1	F5	171.999
F4	P1	F6	86.641	F4	P1	F7	86.641
F5	P1	F6	86.641	F5	P1	F7	86.641
F6	P1	F7	65.753

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	2.484
2	F	-0.495
3	F	-0.495
4	F	-0.496
5	F	-0.496
6	F	-0.252
7	F	-0.252

	x	y	z	Total
	0.000	0.000	-0.888	0.888
CHELPG
AIM
ESP

<r²>	173.482
(<r²>)^1/2	13.171

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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