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	hartrees
Energy at 0K	-937.361518
Energy at 298.15K	-937.366510
HF Energy	-937.361518
Nuclear repulsion energy	533.691487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	987	893	342.78
2	A₁	801	724	32.95
3	A₁	629	568	9.54
4	A₁	574	519	129.75
5	A₁	447	404	5.93
6	A₁	318	288	0.01
7	A₂	496	449	0.00
8	A₂	330	299	0.00
9	B₁	1088	984	447.93
10	B₁	565	511	48.81
11	B₁	483	437	3.80
12	B₂	2062	1865	32050.43
13	B₂	885	800	98.31
14	B₂	539	488	11.38
15	B₂	237	214	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.168
F2	0.000	1.214	1.118
F3	0.000	-1.214	1.118
F4	1.557	0.000	0.053
F5	-1.557	0.000	0.053
F6	0.000	0.933	-1.311
F7	0.000	-0.933	-1.311

	P1	F2	F3	F4	F5	F6	F7
P1		1.5418	1.5418	1.5609	1.5609	1.7494	1.7494
F2	1.5418		2.4288	2.2433	2.2433	2.4458	3.2427
F3	1.5418	2.4288		2.2433	2.2433	3.2427	2.4458
F4	1.5609	2.2433	2.2433		3.1133	2.2706	2.2706
F5	1.5609	2.2433	2.2433	3.1133		2.2706	2.2706
F6	1.7494	2.4458	3.2427	2.2706	2.2706		1.8663
F7	1.7494	3.2427	2.4458	2.2706	2.2706	1.8663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.937	F2	P1	F4	92.607
F2	P1	F5	92.607	F2	P1	F6	95.793
F2	P1	F7	160.269	F3	P1	F4	92.607
F3	P1	F5	92.607	F3	P1	F6	160.269
F3	P1	F7	95.793	F4	P1	F5	171.531
F4	P1	F6	86.419	F4	P1	F7	86.419
F5	P1	F6	86.419	F5	P1	F7	86.419
F6	P1	F7	64.476

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

using model chemistry: HF/6-31+G**

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	3.888
2	F	-0.798
3	F	-0.798
4	F	-0.755
5	F	-0.755
6	F	-0.390
7	F	-0.390

	x	y	z	Total
	0.000	0.000	-0.750	0.750
CHELPG
AIM
ESP

<r²>	166.635
(<r²>)^1/2	12.909

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

using model chemistry: HF/6-31+G**

States and conformations

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