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	hartrees
Energy at 0K	-938.861210
Energy at 298.15K	-938.865839
HF Energy	-937.477593
Nuclear repulsion energy	524.574827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	923	923
2	A₁	732	732
3	A₁	584	584
4	A₁	534	534
5	A₁	395	395
6	A₁	297	297
7	A₂	466	466
8	A₂	306	306
9	B₁	1019	1019
10	B₁	533	533
11	B₁	444	444
12	B₂	1576	1576
13	B₂	801	801
14	B₂	497	497
15	B₂	209	209

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.179
F2	0.000	1.229	1.143
F3	0.000	-1.229	1.143
F4	1.572	0.000	0.052
F5	-1.572	0.000	0.052
F6	0.000	0.960	-1.344
F7	0.000	-0.960	-1.344

	P1	F2	F3	F4	F5	F6	F7
P1		1.5616	1.5616	1.5772	1.5772	1.8005	1.8005
F2	1.5616		2.4576	2.2743	2.2743	2.5015	3.3129
F3	1.5616	2.4576		2.2743	2.2743	3.3129	2.5015
F4	1.5772	2.2743	2.2743		3.1440	2.3109	2.3109
F5	1.5772	2.2743	2.2743	3.1440		2.3109	2.3109
F6	1.8005	2.5015	3.3129	2.3109	2.3109		1.9198
F7	1.8005	3.3129	2.5015	2.3109	2.3109	1.9198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.786	F2	P1	F4	92.864
F2	P1	F5	92.864	F2	P1	F6	95.889
F2	P1	F7	160.325	F3	P1	F4	92.864
F3	P1	F5	92.864	F3	P1	F6	160.325
F3	P1	F7	95.889	F4	P1	F5	170.713
F4	P1	F6	86.073	F4	P1	F7	86.073
F5	P1	F6	86.073	F5	P1	F7	86.073
F6	P1	F7	64.436

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

using model chemistry: ROMP2/6-311G**

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	2.100
2	F	-0.404
3	F	-0.404
4	F	-0.421
5	F	-0.421
6	F	-0.225
7	F	-0.225

<r²>	172.260
(<r²>)^1/2	13.125

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

using model chemistry: ROMP2/6-311G**

States and conformations

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