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	hartrees
Energy at 0K	-940.592397
Energy at 298.15K
HF Energy	-940.592397
Nuclear repulsion energy	521.556534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	884	855	276.93
2	A₁	712	688	21.27
3	A₁	550	532	6.66
4	A₁	509	492	102.51
5	A₁	357	345	10.16
6	A₁	281	272	0.11
7	A₂	447	432	0.00
8	A₂	294	284	0.00
9	B₁	985	952	372.52
10	B₁	511	494	41.67
11	B₁	430	416	4.73
12	B₂	908	878	126.55
13	B₂	484	468	23.52
14	B₂	197	190	0.01
15	B₂	95i	92i	0.68

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.181
F2	0.000	1.236	1.150
F3	0.000	-1.236	1.150
F4	1.579	0.000	0.045
F5	-1.579	0.000	0.045
F6	0.000	0.975	-1.346
F7	0.000	-0.975	-1.346

	P1	F2	F3	F4	F5	F6	F7
P1		1.5702	1.5702	1.5852	1.5852	1.8118	1.8118
F2	1.5702		2.4719	2.2898	2.2898	2.5090	3.3342
F3	1.5702	2.4719		2.2898	2.2898	3.3342	2.5090
F4	1.5852	2.2898	2.2898		3.1585	2.3190	2.3190
F5	1.5852	2.2898	2.2898	3.1585		2.3190	2.3190
F6	1.8118	2.5090	3.3342	2.3190	2.3190		1.9508
F7	1.8118	3.3342	2.5090	2.3190	2.3190	1.9508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.829	F2	P1	F4	93.049
F2	P1	F5	93.049	F2	P1	F6	95.513
F2	P1	F7	160.658	F3	P1	F4	93.049
F3	P1	F5	93.049	F3	P1	F6	160.658
F3	P1	F7	95.513	F4	P1	F5	170.106
F4	P1	F6	85.833	F4	P1	F7	85.833
F5	P1	F6	85.833	F5	P1	F7	85.833
F6	P1	F7	65.145

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

using model chemistry: B3LYP/6-311G**

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	1.646
2	F	-0.317
3	F	-0.317
4	F	-0.337
5	F	-0.337
6	F	-0.169
7	F	-0.169

	x	y	z	Total
	0.000	0.000	-0.429	0.429
CHELPG
AIM
ESP

<r²>	173.583
(<r²>)^1/2	13.175

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

using model chemistry: B3LYP/6-311G**

States and conformations

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