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	hartrees
Energy at 0K	-937.425201
Energy at 298.15K	-937.430097
HF Energy	-937.425201
Nuclear repulsion energy	530.497962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	984	896	331.53
2	A₁	792	721	21.32
3	A₁	633	576	16.31
4	A₁	562	512	106.54
5	A₁	440	401	0.77
6	A₁	296	270	0.26
7	A₂	474	432	0.00
8	A₂	322	294	0.00
9	B₁	1088	990	398.59
10	B₁	546	497	43.57
11	B₁	466	424	1.39
12	B₂	1857	1691	19471.49
13	B₂	870	792	94.77
14	B₂	521	474	14.24
15	B₂	228	207	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.162
F2	0.000	1.224	1.124
F3	0.000	-1.224	1.124
F4	1.570	0.000	0.054
F5	-1.570	0.000	0.054
F6	0.000	0.938	-1.314
F7	0.000	-0.938	-1.314

	P1	F2	F3	F4	F5	F6	F7
P1		1.5567	1.5567	1.5736	1.5736	1.7486	1.7486
F2	1.5567		2.4483	2.2599	2.2599	2.4544	3.2580
F3	1.5567	2.4483		2.2599	2.2599	3.2580	2.4544
F4	1.5736	2.2599	2.2599		3.1398	2.2836	2.2836
F5	1.5736	2.2599	2.2599	3.1398		2.2836	2.2836
F6	1.7486	2.4544	3.2580	2.2836	2.2836		1.8751
F7	1.7486	3.2580	2.4544	2.2836	2.2836	1.8751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.698	F2	P1	F4	92.430
F2	P1	F5	92.430	F2	P1	F6	95.728
F2	P1	F7	160.575	F3	P1	F4	92.430
F3	P1	F5	92.430	F3	P1	F6	160.575
F3	P1	F7	95.728	F4	P1	F5	172.127
F4	P1	F6	86.678	F4	P1	F7	86.678
F5	P1	F6	86.678	F5	P1	F7	86.678
F6	P1	F7	64.847

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

using model chemistry: HF/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	3.402
2	F	-0.664
3	F	-0.664
4	F	-0.670
5	F	-0.670
6	F	-0.367
7	F	-0.367

	x	y	z	Total
	0.000	0.000	-0.943	0.943
CHELPG
AIM
ESP

<r²>	168.215
(<r²>)^1/2	12.970

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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