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	hartrees
Energy at 0K	-940.497848
Energy at 298.15K	-940.501584
HF Energy	-940.497848
Nuclear repulsion energy	517.124104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	871	846	259.67
2	A₁	702	681	13.09
3	A₁	562	545	20.85
4	A₁	490	476	66.31
5	A₁	354	343	2.46
6	A₁	260	253	0.05
7	A₂	421	409	0.00
8	A₂	284	276	0.00
9	B₁	970	942	337.33
10	B₁	486	472	32.56
11	B₁	414	401	1.07
12	B₂	891	864	113.77
13	B₂	462	448	17.09
14	B₂	203	197	0.91
15	B₂	192	187	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.255	1.152
F3	0.000	-1.255	1.152
F4	1.607	0.000	0.051
F5	-1.607	0.000	0.051
F6	0.000	0.977	-1.342
F7	0.000	-0.977	-1.342

	P1	F2	F3	F4	F5	F6	F7
P1		1.5960	1.5960	1.6113	1.6113	1.7962	1.7962
F2	1.5960		2.5090	2.3173	2.3173	2.5094	3.3465
F3	1.5960	2.5090		2.3173	2.3173	3.3465	2.5094
F4	1.6113	2.3173	2.3173		3.2144	2.3403	2.3403
F5	1.6113	2.3173	2.3173	3.2144		2.3403	2.3403
F6	1.7962	2.5094	3.3465	2.3403	2.3403		1.9539
F7	1.7962	3.3465	2.5094	2.3403	2.3403	1.9539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.629	F2	P1	F4	92.522
F2	P1	F5	92.522	F2	P1	F6	95.237
F2	P1	F7	161.134	F3	P1	F4	92.522
F3	P1	F5	92.522	F3	P1	F6	161.134
F3	P1	F7	95.237	F4	P1	F5	171.838
F4	P1	F6	86.576	F4	P1	F7	86.576
F5	P1	F6	86.576	F5	P1	F7	86.576
F6	P1	F7	65.897

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

using model chemistry: B3LYP/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	2.451
2	F	-0.485
3	F	-0.485
4	F	-0.488
5	F	-0.488
6	F	-0.252
7	F	-0.252

	x	y	z	Total
	0.000	0.000	-0.800	0.800
CHELPG
AIM
ESP

<r²>	175.841
(<r²>)^1/2	13.261

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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