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	hartrees
Energy at 0K	-940.614048
Energy at 298.15K	-940.618146
HF Energy	-940.614048
Nuclear repulsion energy	530.134645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	912	875	258.94
2	A₁	751	720	26.74
3	A₁	584	560	9.47
4	A₁	529	507	85.73
5	A₁	391	375	3.64
6	A₁	289	277	0.00
7	A₂	466	446	0.00
8	A₂	317	304	0.00
9	B₁	995	954	352.69
10	B₁	527	505	37.46
11	B₁	455	436	2.50
12	B₂	934	895	118.20
13	B₂	502	481	18.84
14	B₂	216	207	0.02
15	B₂	193	185	0.84

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.223	1.124
F3	0.000	-1.223	1.124
F4	1.567	0.000	0.047
F5	-1.567	0.000	0.047
F6	0.000	0.953	-1.311
F7	0.000	-0.953	-1.311

	P1	F2	F3	F4	F5	F6	F7
P1		1.5526	1.5526	1.5718	1.5718	1.7581	1.7581
F2	1.5526		2.4454	2.2606	2.2606	2.4494	3.2647
F3	1.5526	2.4454		2.2606	2.2606	3.2647	2.4494
F4	1.5718	2.2606	2.2606		3.1345	2.2820	2.2820
F5	1.5718	2.2606	2.2606	3.1345		2.2820	2.2820
F6	1.7581	2.4494	3.2647	2.2820	2.2820		1.9050
F7	1.7581	3.2647	2.4494	2.2820	2.2820	1.9050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.911	F2	P1	F4	92.689
F2	P1	F5	92.689	F2	P1	F6	95.239
F2	P1	F7	160.850	F3	P1	F4	92.689
F3	P1	F5	92.689	F3	P1	F6	160.850
F3	P1	F7	95.239	F4	P1	F5	171.267
F4	P1	F6	86.331	F4	P1	F7	86.331
F5	P1	F6	86.331	F5	P1	F7	86.331
F6	P1	F7	65.611

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

using model chemistry: B1B95/aug-cc-pVTZ

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	2.366
2	F	-0.482
3	F	-0.482
4	F	-0.478
5	F	-0.478
6	F	-0.222
7	F	-0.222

	x	y	z	Total
	0.000	0.000	-0.743	0.743
CHELPG
AIM
ESP

<r²>	168.063
(<r²>)^1/2	12.964

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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