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	hartrees
Energy at 0K	-939.703489
Energy at 298.15K	-939.707489
HF Energy	-939.703489
Nuclear repulsion energy	526.344415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	938	894	264.13
2	A₁	756	721	11.35
3	A₁	608	580	16.82
4	A₁	524	499	74.63
5	A₁	391	373	1.72
6	A₁	280	267	0.01
7	A₂	448	427	0.00
8	A₂	302	288	0.00
9	B₁	1040	992	329.43
10	B₁	510	486	35.14
11	B₁	443	422	1.97
12	B₂	962	917	104.90
13	B₂	488	465	19.36
14	B₂	203	193	0.10
15	B₂	199	189	1.72

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.170
F2	0.000	1.236	1.133
F3	0.000	-1.236	1.133
F4	1.578	0.000	0.045
F5	-1.578	0.000	0.045
F6	0.000	0.954	-1.320
F7	0.000	-0.954	-1.320

	P1	F2	F3	F4	F5	F6	F7
P1		1.5665	1.5665	1.5825	1.5825	1.7697	1.7697
F2	1.5665		2.4712	2.2801	2.2801	2.4698	3.2884
F3	1.5665	2.4712		2.2801	2.2801	3.2884	2.4698
F4	1.5825	2.2801	2.2801		3.1550	2.2942	2.2942
F5	1.5825	2.2801	2.2801	3.1550		2.2942	2.2942
F6	1.7697	2.4698	3.2884	2.2942	2.2942		1.9075
F7	1.7697	3.2884	2.4698	2.2942	2.2942	1.9075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.143	F2	P1	F4	92.784
F2	P1	F5	92.784	F2	P1	F6	95.319
F2	P1	F7	160.538	F3	P1	F4	92.784
F3	P1	F5	92.784	F3	P1	F6	160.538
F3	P1	F7	95.319	F4	P1	F5	170.936
F4	P1	F6	86.183	F4	P1	F7	86.183
F5	P1	F6	86.183	F5	P1	F7	86.183
F6	P1	F7	65.220

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

using model chemistry: PBE1PBE/6-31G**

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	1.488
2	F	-0.285
3	F	-0.285
4	F	-0.309
5	F	-0.309
6	F	-0.150
7	F	-0.150

	x	y	z	Total
	0.000	0.000	-0.763	0.763
CHELPG
AIM
ESP

<r²>	169.572
(<r²>)^1/2	13.022

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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