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	hartrees
Energy at 0K	-938.957748
Energy at 298.15K	-938.962353
HF Energy	-937.564929
Nuclear repulsion energy	523.697078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	916	916
2	A₁	733	733
3	A₁	566	566
4	A₁	532	532
5	A₁	390	390
6	A₁	289	289
7	A₂	467	467
8	A₂	310	310
9	B₁	1009	1009
10	B₁	532	532
11	B₁	450	450
12	B₂	1460	1460
13	B₂	780	780
14	B₂	495	495
15	B₂	213	213

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.168
F2	0.000	1.234	1.140
F3	0.000	-1.234	1.140
F4	1.584	0.000	0.056
F5	-1.584	0.000	0.056
F6	0.000	0.961	-1.336
F7	0.000	-0.961	-1.336

	P1	F2	F3	F4	F5	F6	F7
P1		1.5709	1.5709	1.5875	1.5875	1.7846	1.7846
F2	1.5709		2.4672	2.2817	2.2817	2.4908	3.3089
F3	1.5709	2.4672		2.2817	2.2817	3.3089	2.4908
F4	1.5875	2.2817	2.2817		3.1670	2.3167	2.3167
F5	1.5875	2.2817	2.2817	3.1670		2.3167	2.3167
F6	1.7846	2.4908	3.3089	2.3167	2.3167		1.9230
F7	1.7846	3.3089	2.4908	2.3167	2.3167	1.9230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.498	F2	P1	F4	92.509
F2	P1	F5	92.509	F2	P1	F6	95.650
F2	P1	F7	160.852	F3	P1	F4	92.509
F3	P1	F5	92.509	F3	P1	F6	160.852
F3	P1	F7	95.650	F4	P1	F5	171.891
F4	P1	F6	86.585	F4	P1	F7	86.585
F5	P1	F6	86.585	F5	P1	F7	86.585
F6	P1	F7	65.201

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

using model chemistry: ROMP2/TZVP

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	1.530
2	F	-0.302
3	F	-0.302
4	F	-0.316
5	F	-0.316
6	F	-0.148
7	F	-0.148

<r²>	172.421
(<r²>)^1/2	13.131

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

using model chemistry: ROMP2/TZVP

States and conformations

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