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	hartrees
Energy at 0K	-940.034455
Energy at 298.15K	-940.038277
HF Energy	-940.034455
Nuclear repulsion energy	524.345720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	902	866	293.99
2	A₁	729	700	22.75
3	A₁	561	538	14.53
4	A₁	520	499	89.76
5	A₁	368	354	7.31
6	A₁	285	274	0.03
7	A₂	460	441	0.00
8	A₂	307	295	0.00
9	B₁	1003	963	395.34
10	B₁	523	502	40.32
11	B₁	446	428	3.65
12	B₂	919	882	122.39
13	B₂	495	476	19.68
14	B₂	211	203	0.01
15	B₂	93	90	3.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.233	1.139
F3	0.000	-1.233	1.139
F4	1.582	0.000	0.050
F5	-1.582	0.000	0.050
F6	0.000	0.965	-1.328
F7	0.000	-0.965	-1.328

	P1	F2	F3	F4	F5	F6	F7
P1		1.5704	1.5704	1.5858	1.5858	1.7796	1.7796
F2	1.5704		2.4659	2.2819	2.2819	2.4821	3.3049
F3	1.5704	2.4659		2.2819	2.2819	3.3049	2.4821
F4	1.5858	2.2819	2.2819		3.1631	2.3096	2.3096
F5	1.5858	2.2819	2.2819	3.1631		2.3096	2.3096
F6	1.7796	2.4821	3.3049	2.3096	2.3096		1.9308
F7	1.7796	3.3049	2.4821	2.3096	2.3096	1.9308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.462	F2	P1	F4	92.601
F2	P1	F5	92.601	F2	P1	F6	95.417
F2	P1	F7	161.121	F3	P1	F4	92.601
F3	P1	F5	92.601	F3	P1	F6	161.121
F3	P1	F7	95.417	F4	P1	F5	171.595
F4	P1	F6	86.470	F4	P1	F7	86.470
F5	P1	F6	86.470	F5	P1	F7	86.470
F6	P1	F7	65.704

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

using model chemistry: HSEh1PBE/TZVP

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	1.121
2	F	-0.222
3	F	-0.222
4	F	-0.243
5	F	-0.243
6	F	-0.096
7	F	-0.096

	x	y	z	Total
	0.000	0.000	-0.747	0.747
CHELPG
AIM
ESP

<r²>	171.768
(<r²>)^1/2	13.106

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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