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	hartrees
Energy at 0K	-151.346618
Energy at 298.15K
HF Energy	-151.346618
Nuclear repulsion energy	211.776679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	815	815	269.64
2	A₁	618	618	1.81
3	A₁	533	533	19.91
4	A₁	426	426	75.34
5	A₁	323	323	0.34
6	A₁	215	215	0.60
7	A₂	349	349	0.00
8	A₂	243	243	0.00
9	B₁	901	901	233.32
10	B₁	398	398	46.86
11	B₁	342	342	3.01
12	B₂	814	814	70.48
13	B₂	386	386	32.95
14	B₂	157	157	0.22
15	B₂	76i	76i	8.35

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.192
F2	0.000	1.332	1.225
F3	0.000	-1.332	1.225
F4	1.691	0.000	0.056
F5	-1.691	0.000	0.056
F6	0.000	1.001	-1.441
F7	0.000	-1.001	-1.441

	P1	F2	F3	F4	F5	F6	F7
P1		1.6856	1.6856	1.6970	1.6970	1.9146	1.9146
F2	1.6856		2.6636	2.4499	2.4499	2.6860	3.5420
F3	1.6856	2.6636		2.4499	2.4499	3.5420	2.6860
F4	1.6970	2.4499	2.4499		3.3830	2.4702	2.4702
F5	1.6970	2.4499	2.4499	3.3830		2.4702	2.4702
F6	1.9146	2.6860	3.5420	2.4702	2.4702		2.0016
F7	1.9146	3.5420	2.6860	2.4702	2.4702	2.0016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.387	F2	P1	F4	92.815
F2	P1	F5	92.815	F2	P1	F6	96.292
F2	P1	F7	159.320	F3	P1	F4	92.815
F3	P1	F5	92.815	F3	P1	F6	159.320
F3	P1	F7	96.292	F4	P1	F5	170.810
F4	P1	F6	86.084	F4	P1	F7	86.084
F5	P1	F6	86.084	F5	P1	F7	86.084
F6	P1	F7	63.028

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

using model chemistry: wB97X-D/CEP-31G

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	1.305
2	F	-0.261
3	F	-0.261
4	F	-0.264
5	F	-0.264
6	F	-0.127
7	F	-0.127

	x	y	z	Total
	0.000	0.000	-0.405	0.405
CHELPG
AIM
ESP

<r²>	157.920
(<r²>)^1/2	12.567

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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