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	hartrees
Energy at 0K	-939.798543
Energy at 298.15K	-939.801876
HF Energy	-939.798543
Nuclear repulsion energy	514.528166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	676	672	0.00
2	A₁	658	654	1.01
3	A₁	571	567	0.00
4	A₁	372	370	0.50
5	A₁	271	270	0.00
6	A₁	146	145	3.90
7	A₂	410	407	0.00
8	A₂	298	296	0.00
9	B₁	933	927	327.15
10	B₁	468	465	27.62
11	B₁	410	407	0.00
12	B₂	658	654	1.01
13	B₂	487	484	0.00
14	B₂	373	370	0.51
15	B₂	147	146	3.82

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.190	1.190
F3	0.000	-1.190	1.190
F4	1.630	0.000	0.000
F5	-1.630	0.000	0.000
F6	0.000	1.189	-1.190
F7	0.000	-1.189	-1.190

	P1	F2	F3	F4	F5	F6	F7
P1		1.6828	1.6828	1.6298	1.6298	1.6827	1.6827
F2	1.6828		2.3796	2.3426	2.3426	2.3805	3.3655
F3	1.6828	2.3796		2.3426	2.3426	3.3655	2.3805
F4	1.6298	2.3426	2.3426		3.2595	2.3426	2.3426
F5	1.6298	2.3426	2.3426	3.2595		2.3426	2.3426
F6	1.6827	2.3805	3.3655	2.3426	2.3426		2.3786
F7	1.6827	3.3655	2.3805	2.3426	2.3426	2.3786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	89.988	F2	P1	F4	90.000
F2	P1	F5	90.000	F2	P1	F6	90.035
F2	P1	F7	179.978	F3	P1	F4	90.000
F3	P1	F5	90.000	F3	P1	F6	179.978
F3	P1	F7	90.035	F4	P1	F5	179.999
F4	P1	F6	90.000	F4	P1	F7	90.000
F5	P1	F6	90.000	F5	P1	F7	90.000
F6	P1	F7	89.943

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	2.177
2	F	-0.325
3	F	-0.325
4	F	-0.439
5	F	-0.439
6	F	-0.325
7	F	-0.325

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

<r²>	176.785
(<r²>)^1/2	13.296

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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