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	hartrees
Energy at 0K	-940.369187
Energy at 298.15K	-940.373350
HF Energy	-940.369187
Nuclear repulsion energy	533.208894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	937	897	227.87
2	A₁	767	734	18.62
3	A₁	598	573	11.10
4	A₁	539	516	71.17
5	A₁	392	375	3.63
6	A₁	297	284	0.01
7	A₂	473	453	0.00
8	A₂	318	305	0.00
9	B₁	1045	1001	300.17
10	B₁	536	514	30.69
11	B₁	460	440	2.06
12	B₂	962	921	95.64
13	B₂	511	489	15.79
14	B₂	219	210	0.08
15	B₂	200	191	2.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.163
F2	0.000	1.214	1.120
F3	0.000	-1.214	1.120
F4	1.556	0.000	0.046
F5	-1.556	0.000	0.046
F6	0.000	0.953	-1.302
F7	0.000	-0.953	-1.302

	P1	F2	F3	F4	F5	F6	F7
P1		1.5453	1.5453	1.5600	1.5600	1.7478	1.7478
F2	1.5453		2.4270	2.2460	2.2460	2.4356	3.2495
F3	1.5453	2.4270		2.2460	2.2460	3.2495	2.4356
F4	1.5600	2.2460	2.2460		3.1113	2.2686	2.2686
F5	1.5600	2.2460	2.2460	3.1113		2.2686	2.2686
F6	1.7478	2.4356	3.2495	2.2686	2.2686		1.9066
F7	1.7478	3.2495	2.4356	2.2686	2.2686	1.9066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.495	F2	P1	F4	92.652
F2	P1	F5	92.652	F2	P1	F6	95.199
F2	P1	F7	161.306	F3	P1	F4	92.652
F3	P1	F5	92.652	F3	P1	F6	161.306
F3	P1	F7	95.199	F4	P1	F5	171.427
F4	P1	F6	86.408	F4	P1	F7	86.408
F5	P1	F6	86.408	F5	P1	F7	86.408
F6	P1	F7	66.108

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.664
2	F	-0.096
3	F	-0.096
4	F	-0.195
5	F	-0.195
6	F	-0.041
7	F	-0.041

	x	y	z	Total
	0.000	0.000	-0.848	0.848
CHELPG
AIM
ESP

<r²>	165.505
(<r²>)^1/2	12.865

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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