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	hartrees
Energy at 0K	-940.341850
Energy at 298.15K	-940.345078
HF Energy	-940.341850
Nuclear repulsion energy	518.993663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	699	694	0.00
2	A₁	650	645	0.32
3	A₁	590	585	0.00
4	A₁	355	352	0.09
5	A₁	282	280	0.00
6	A₁	116	115	4.71
7	A₂	426	423	0.00
8	A₂	304	301	0.00
9	B₁	960	953	292.37
10	B₁	474	471	30.16
11	B₁	426	423	0.00
12	B₂	650	645	0.32
13	B₂	491	487	0.00
14	B₂	355	352	0.09
15	B₂	116	115	4.68

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-0.001
F2	0.000	1.180	1.181
F3	0.000	-1.180	1.181
F4	1.613	0.000	-0.000
F5	-1.613	0.000	-0.000
F6	0.000	1.181	-1.180
F7	0.000	-1.181	-1.180

	P1	F2	F3	F4	F5	F6	F7
P1		1.6704	1.6704	1.6128	1.6128	1.6692	1.6692
F2	1.6704		2.3602	2.3215	2.3215	2.3616	3.3396
F3	1.6704	2.3602		2.3215	2.3215	3.3396	2.3616
F4	1.6128	2.3215	2.3215		3.2256	2.3215	2.3215
F5	1.6128	2.3215	2.3215	3.2256		2.3215	2.3215
F6	1.6692	2.3616	3.3396	2.3215	2.3215		2.3623
F7	1.6692	3.3396	2.3616	2.3215	2.3215	2.3623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	89.903	F2	P1	F4	89.980
F2	P1	F5	89.980	F2	P1	F6	90.009
F2	P1	F7	179.911	F3	P1	F4	89.980
F3	P1	F5	89.980	F3	P1	F6	179.911
F3	P1	F7	90.009	F4	P1	F5	179.942
F4	P1	F6	90.020	F4	P1	F7	90.020
F5	P1	F6	90.020	F5	P1	F7	90.020
F6	P1	F7	90.080

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

using model chemistry: BLYP/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	1.328
2	F	-0.188
3	F	-0.188
4	F	-0.287
5	F	-0.287
6	F	-0.189
7	F	-0.189

	x	y	z	Total
	0.000	0.000	0.002	0.002
CHELPG
AIM
ESP

<r²>	173.235
(<r²>)^1/2	13.162

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

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

States and conformations

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