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	hartrees
Energy at 0K	-940.130290
Energy at 298.15K
HF Energy	-940.130290
Nuclear repulsion energy	495.301569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	824	824	266.77
2	A₁	648	648	4.11
3	A₁	540	540	17.01
4	A₁	444	444	102.41
5	A₁	338	338	0.32
6	A₁	225	225	0.02
7	A₂	360	360	0.00
8	A₂	240	240	0.00
9	B₁	922	922	254.68
10	B₁	413	413	49.63
11	B₁	350	350	4.14
12	B₂	839	839	79.81
13	B₂	396	396	35.35
14	B₂	155	155	0.18
15	B₂	216i	216i	5.25

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.199
F2	0.000	1.315	1.214
F3	0.000	-1.315	1.214
F4	1.668	0.000	0.051
F5	-1.668	0.000	0.051
F6	0.000	0.981	-1.431
F7	0.000	-0.981	-1.431

	P1	F2	F3	F4	F5	F6	F7
P1		1.6609	1.6609	1.6743	1.6743	1.9019	1.9019
F2	1.6609		2.6292	2.4208	2.4208	2.6654	3.5018
F3	1.6609	2.6292		2.4208	2.4208	3.5018	2.6654
F4	1.6743	2.4208	2.4208		3.3355	2.4373	2.4373
F5	1.6743	2.4208	2.4208	3.3355		2.4373	2.4373
F6	1.9019	2.6654	3.5018	2.4373	2.4373		1.9619
F7	1.9019	3.5018	2.6654	2.4373	2.4373	1.9619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.654	F2	P1	F4	93.079
F2	P1	F5	93.079	F2	P1	F6	96.623
F2	P1	F7	158.723	F3	P1	F4	93.079
F3	P1	F5	93.079	F3	P1	F6	158.723
F3	P1	F7	96.623	F4	P1	F5	169.914
F4	P1	F6	85.681	F4	P1	F7	85.681
F5	P1	F6	85.681	F5	P1	F7	85.681
F6	P1	F7	62.100

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

using model chemistry: wB97X-D/SDD

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	1.942
2	F	-0.383
3	F	-0.383
4	F	-0.389
5	F	-0.389
6	F	-0.199
7	F	-0.199

	x	y	z	Total
	0.000	0.000	-0.188	0.188
CHELPG
AIM
ESP

<r²>	191.406
(<r²>)^1/2	13.835

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

using model chemistry: wB97X-D/SDD

States and conformations

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