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	hartrees
Energy at 0K	-940.277729
Energy at 298.15K	-940.281832
HF Energy	-940.277729
Nuclear repulsion energy	523.695107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	945	945	304.22
2	A₁	759	759	14.69
3	A₁	627	627	11.19
4	A₁	525	525	83.23
5	A₁	407	407	0.15
6	A₁	276	276	0.15
7	A₂	441	441	0.00
8	A₂	307	307	0.00
9	B₁	1035	1035	354.40
10	B₁	509	509	37.92
11	B₁	437	437	1.10
12	B₂	952	952	108.25
13	B₂	489	489	21.69
14	B₂	228	228	4.15
15	B₂	205	205	0.57

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.164
F2	0.000	1.242	1.140
F3	0.000	-1.242	1.140
F4	1.593	0.000	0.049
F5	-1.593	0.000	0.049
F6	0.000	0.948	-1.326
F7	0.000	-0.948	-1.326

	P1	F2	F3	F4	F5	F6	F7
P1		1.5798	1.5798	1.5969	1.5969	1.7652	1.7652
F2	1.5798		2.4840	2.2954	2.2954	2.4829	3.2975
F3	1.5798	2.4840		2.2954	2.2954	3.2975	2.4829
F4	1.5969	2.2954	2.2954		3.1855	2.3077	2.3077
F5	1.5969	2.2954	2.2954	3.1855		2.3077	2.3077
F6	1.7652	2.4829	3.2975	2.3077	2.3077		1.8957
F7	1.7652	3.2975	2.4829	2.3077	2.3077	1.8957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.661	F2	P1	F4	92.533
F2	P1	F5	92.533	F2	P1	F6	95.692
F2	P1	F7	160.647	F3	P1	F4	92.533
F3	P1	F5	92.533	F3	P1	F6	160.647
F3	P1	F7	95.692	F4	P1	F5	171.797
F4	P1	F6	86.541	F4	P1	F7	86.541
F5	P1	F6	86.541	F5	P1	F7	86.541
F6	P1	F7	64.956

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

using model chemistry: M06-2X/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	2.437
2	F	-0.484
3	F	-0.484
4	F	-0.487
5	F	-0.487
6	F	-0.248
7	F	-0.248

	x	y	z	Total
	0.000	0.000	-0.935	0.935
CHELPG
AIM
ESP

<r²>	171.901
(<r²>)^1/2	13.111

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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