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	hartrees
Energy at 0K	-940.523989
Energy at 298.15K	-940.528022
HF Energy	-940.523989
Nuclear repulsion energy	527.844416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	909	869	265.24
2	A₁	742	710	29.82
3	A₁	579	554	6.47
4	A₁	529	506	92.59
5	A₁	390	373	5.26
6	A₁	288	275	0.00
7	A₂	464	444	0.00
8	A₂	309	296	0.00
9	B₁	982	939	352.88
10	B₁	528	505	36.27
11	B₁	453	433	2.54
12	B₂	934	894	115.54
13	B₂	501	479	18.29
14	B₂	217	208	0.25
15	B₂	166	159	2.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.170
F2	0.000	1.227	1.129
F3	0.000	-1.227	1.129
F4	1.572	0.000	0.050
F5	-1.572	0.000	0.050
F6	0.000	0.956	-1.321
F7	0.000	-0.956	-1.321

	P1	F2	F3	F4	F5	F6	F7
P1		1.5570	1.5570	1.5764	1.5764	1.7714	1.7714
F2	1.5570		2.4536	2.2670	2.2670	2.4652	3.2812
F3	1.5570	2.4536		2.2670	2.2670	3.2812	2.4652
F4	1.5764	2.2670	2.2670		3.1437	2.2946	2.2946
F5	1.5764	2.2670	2.2670	3.1437		2.2946	2.2946
F6	1.7714	2.4652	3.2812	2.2946	2.2946		1.9110
F7	1.7714	3.2812	2.4652	2.2946	2.2946	1.9110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.988	F2	P1	F4	92.686
F2	P1	F5	92.686	F2	P1	F6	95.362
F2	P1	F7	160.650	F3	P1	F4	92.686
F3	P1	F5	92.686	F3	P1	F6	160.650
F3	P1	F7	95.362	F4	P1	F5	171.271
F4	P1	F6	86.326	F4	P1	F7	86.326
F5	P1	F6	86.326	F5	P1	F7	86.326
F6	P1	F7	65.288

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	2.714
2	F	-0.536
3	F	-0.536
4	F	-0.540
5	F	-0.540
6	F	-0.281
7	F	-0.281

	x	y	z	Total
	0.000	0.000	-0.706	0.706
CHELPG
AIM
ESP

<r²>	169.351
(<r²>)^1/2	13.014

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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