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	hartrees
Energy at 0K	-940.402934
Energy at 298.15K
HF Energy	-940.402934
Nuclear repulsion energy	524.507918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	912	872	303.21
2	A₁	735	703	22.85
3	A₁	579	553	3.37
4	A₁	519	497	115.81
5	A₁	378	361	11.59
6	A₁	287	275	0.15
7	A₂	456	436	0.00
8	A₂	300	287	0.00
9	B₁	1015	971	396.04
10	B₁	521	498	44.18
11	B₁	439	420	5.21
12	B₂	933	892	125.66
13	B₂	494	473	24.29
14	B₂	205	196	0.00
15	B₂	166i	159i	3.26

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.180
F2	0.000	1.230	1.144
F3	0.000	-1.230	1.144
F4	1.572	0.000	0.045
F5	-1.572	0.000	0.045
F6	0.000	0.964	-1.339
F7	0.000	-0.964	-1.339

	P1	F2	F3	F4	F5	F6	F7
P1		1.5628	1.5628	1.5777	1.5777	1.7991	1.7991
F2	1.5628		2.4608	2.2784	2.2784	2.4972	3.3133
F3	1.5628	2.4608		2.2784	2.2784	3.3133	2.4972
F4	1.5777	2.2784	2.2784		3.1439	2.3057	2.3057
F5	1.5777	2.2784	2.2784	3.1439		2.3057	2.3057
F6	1.7991	2.4972	3.3133	2.3057	2.3057		1.9271
F7	1.7991	3.3133	2.4972	2.3057	2.3057	1.9271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.870	F2	P1	F4	93.020
F2	P1	F5	93.020	F2	P1	F6	95.681
F2	P1	F7	160.448	F3	P1	F4	93.020
F3	P1	F5	93.020	F3	P1	F6	160.448
F3	P1	F7	95.681	F4	P1	F5	170.197
F4	P1	F6	85.862	F4	P1	F7	85.862
F5	P1	F6	85.862	F5	P1	F7	85.862
F6	P1	F7	64.767

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

using model chemistry: wB97X-D/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	1.642
2	F	-0.317
3	F	-0.317
4	F	-0.338
5	F	-0.338
6	F	-0.166
7	F	-0.166

	x	y	z	Total
	0.000	0.000	-0.463	0.463
CHELPG
AIM
ESP

<r²>	171.800
(<r²>)^1/2	13.107

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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