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	hartrees
Energy at 0K	-151.627853
Energy at 298.15K	-151.631548
HF Energy	-151.627853
Nuclear repulsion energy	224.652529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	874	874	303.24
2	A₁	712	712	21.51
3	A₁	571	571	7.99
4	A₁	507	507	96.37
5	A₁	382	382	4.62
6	A₁	271	271	0.00
7	A₂	440	440	0.00
8	A₂	296	296	0.00
9	B₁	962	962	356.68
10	B₁	501	501	38.15
11	B₁	430	430	2.95
12	B₂	898	898	121.35
13	B₂	478	478	19.55
14	B₂	200	200	0.08
15	B₂	109	109	1.67

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.178
F2	0.000	1.248	1.151
F3	0.000	-1.248	1.151
F4	1.595	0.000	0.049
F5	-1.595	0.000	0.049
F6	0.000	0.964	-1.349
F7	0.000	-0.964	-1.349

	P1	F2	F3	F4	F5	F6	F7
P1		1.5830	1.5830	1.6004	1.6004	1.8057	1.8057
F2	1.5830		2.4965	2.3061	2.3061	2.5162	3.3386
F3	1.5830	2.4965		2.3061	2.3061	3.3386	2.5162
F4	1.6004	2.3061	2.3061		3.1905	2.3299	2.3299
F5	1.6004	2.3061	2.3061	3.1905		2.3299	2.3299
F6	1.8057	2.5162	3.3386	2.3299	2.3299		1.9286
F7	1.8057	3.3386	2.5162	2.3299	2.3299	1.9286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.101	F2	P1	F4	92.837
F2	P1	F5	92.837	F2	P1	F6	95.671
F2	P1	F7	160.228	F3	P1	F4	92.837
F3	P1	F5	92.837	F3	P1	F6	160.228
F3	P1	F7	95.671	F4	P1	F5	170.769
F4	P1	F6	86.099	F4	P1	F7	86.099
F5	P1	F6	86.099	F5	P1	F7	86.099
F6	P1	F7	64.557

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

using model chemistry: wB97X-D/CEP-121G*

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	0.916
2	F	-0.178
3	F	-0.178
4	F	-0.191
5	F	-0.191
6	F	-0.089
7	F	-0.089

	x	y	z	Total
	0.000	0.000	-0.607	0.607
CHELPG
AIM
ESP

<r²>	140.786
(<r²>)^1/2	11.865

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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