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	hartrees
Energy at 0K	-925.057346
Energy at 298.15K
HF Energy	-924.909143
Nuclear repulsion energy	509.588218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	981	981
2	A₁	715	715
3	A₁	665	665
4	A₁	532	532
5	A₁	391	391
6	A₁	242	242
7	A₂	384	384
8	A₂	269	269
9	B₁	1054	1054
10	B₁	442	442
11	B₁	378	378
12	B₂	2972	2972
13	B₂	770	770
14	B₂	279	279
15	B₂	756i	756i

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.181
F2	0.000	1.291	1.181
F3	0.000	-1.291	1.181
F4	1.642	0.000	0.060
F5	-1.642	0.000	0.060
F6	0.000	0.901	-1.392
F7	0.000	-0.901	-1.392

	P1	F2	F3	F4	F5	F6	F7
P1		1.6334	1.6334	1.6460	1.6460	1.8119	1.8119
F2	1.6334		2.5828	2.3702	2.3702	2.6019	3.3796
F3	1.6334	2.5828		2.3702	2.3702	3.3796	2.6019
F4	1.6460	2.3702	2.3702		3.2831	2.3693	2.3693
F5	1.6460	2.3702	2.3702	3.2831		2.3693	2.3693
F6	1.8119	2.6019	3.3796	2.3693	2.3693		1.8013
F7	1.8119	3.3796	2.6019	2.3693	2.3693	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.483	F2	P1	F4	92.565
F2	P1	F5	92.565	F2	P1	F6	97.951
F2	P1	F7	157.565	F3	P1	F4	92.565
F3	P1	F5	92.565	F3	P1	F6	157.565
F3	P1	F7	97.951	F4	P1	F5	171.616
F4	P1	F6	86.364	F4	P1	F7	86.364
F5	P1	F6	86.364	F5	P1	F7	86.364
F6	P1	F7	59.614

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

using model chemistry: ROMP2/STO-3G

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	1.481
2	F	-0.285
3	F	-0.285
4	F	-0.301
5	F	-0.301
6	F	-0.155
7	F	-0.155

<r²>	177.858
(<r²>)^1/2	13.336

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

using model chemistry: ROMP2/STO-3G

States and conformations

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