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	hartrees
Energy at 0K	-935.466699
Energy at 298.15K	-935.471034
HF Energy	-935.466699
Nuclear repulsion energy	529.289939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1026	972	280.23
2	A₁	805	763	6.78
3	A₁	676	640	11.08
4	A₁	550	521	98.71
5	A₁	421	399	0.13
6	A₁	296	280	0.01
7	A₂	465	440	0.00
8	A₂	311	295	0.00
9	B₁	1125	1066	336.68
10	B₁	527	500	47.33
11	B₁	449	425	4.76
12	B₂	1052	997	109.74
13	B₂	506	479	30.37
14	B₂	275	260	1.25
15	B₂	210	199	0.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.169
F2	0.000	1.228	1.133
F3	0.000	-1.228	1.133
F4	1.570	0.000	0.043
F5	-1.570	0.000	0.043
F6	0.000	0.937	-1.316
F7	0.000	-0.937	-1.316

	P1	F2	F3	F4	F5	F6	F7
P1		1.5609	1.5609	1.5754	1.5754	1.7559	1.7559
F2	1.5609		2.4558	2.2719	2.2719	2.4660	3.2684
F3	1.5609	2.4558		2.2719	2.2719	3.2684	2.4660
F4	1.5754	2.2719	2.2719		3.1407	2.2782	2.2782
F5	1.5754	2.2719	2.2719	3.1407		2.2782	2.2782
F6	1.7559	2.4660	3.2684	2.2782	2.2782		1.8737
F7	1.7559	3.2684	2.4660	2.2782	2.2782	1.8737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.747	F2	P1	F4	92.834
F2	P1	F5	92.834	F2	P1	F6	95.880
F2	P1	F7	160.373	F3	P1	F4	92.834
F3	P1	F5	92.834	F3	P1	F6	160.373
F3	P1	F7	95.880	F4	P1	F5	170.813
F4	P1	F6	86.116	F4	P1	F7	86.116
F5	P1	F6	86.116	F5	P1	F7	86.116
F6	P1	F7	64.493

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

using model chemistry: wB97X-D/3-21G*

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	1.526
2	F	-0.291
3	F	-0.291
4	F	-0.320
5	F	-0.320
6	F	-0.152
7	F	-0.152

	x	y	z	Total
	0.000	0.000	-0.769	0.769
CHELPG
AIM
ESP

<r²>	167.968
(<r²>)^1/2	12.960

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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