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	hartrees
Energy at 0K	-940.065541
Energy at 298.15K	-940.057593
HF Energy	-940.394420
Nuclear repulsion energy	523.238725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	913	877	245.44
2	A₁	739	710	11.05
3	A₁	587	563	18.40
4	A₁	512	492	71.99
5	A₁	374	359	2.98
6	A₁	276	265	0.00
7	A₂	441	423	0.00
8	A₂	295	283	0.00
9	B₁	1019	978	317.41
10	B₁	503	483	34.12
11	B₁	435	418	2.04
12	B₂	942	905	107.12
13	B₂	479	460	18.70
14	B₂	200	192	0.22
15	B₂	192	184	0.34

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.173
F2	0.000	1.241	1.141
F3	0.000	-1.241	1.141
F4	1.584	0.000	0.044
F5	-1.584	0.000	0.044
F6	0.000	0.964	-1.330
F7	0.000	-0.964	-1.330

	P1	F2	F3	F4	F5	F6	F7
P1		1.5735	1.5735	1.5892	1.5892	1.7857	1.7857
F2	1.5735		2.4820	2.2916	2.2916	2.4858	3.3115
F3	1.5735	2.4820		2.2916	2.2916	3.3115	2.4858
F4	1.5892	2.2916	2.2916		3.1680	2.3079	2.3079
F5	1.5892	2.2916	2.2916	3.1680		2.3079	2.3079
F6	1.7857	2.4858	3.3115	2.3079	2.3079		1.9286
F7	1.7857	3.3115	2.4858	2.3079	2.3079	1.9286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.099	F2	P1	F4	92.985
F2	P1	F5	92.985	F2	P1	F6	95.546
F2	P1	F7	160.355	F3	P1	F4	92.985
F3	P1	F5	92.985	F3	P1	F6	160.355
F3	P1	F7	95.546	F4	P1	F5	170.285
F4	P1	F6	85.900	F4	P1	F7	85.900
F5	P1	F6	85.900	F5	P1	F7	85.900
F6	P1	F7	64.809

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

using model chemistry: G3B3

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	1.478
2	F	-0.281
3	F	-0.281
4	F	-0.305
5	F	-0.305
6	F	-0.153
7	F	-0.153

	x	y	z	Total
	0.000	0.000	-0.689	0.689
CHELPG
AIM
ESP

<r²>	171.397
(<r²>)^1/2	13.092

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

using model chemistry: G3B3

States and conformations

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