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	hartrees
Energy at 0K	-936.781477
Energy at 298.15K	-936.784987
HF Energy	-936.781477
Nuclear repulsion energy	530.647982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	755	741	0.02
2	A₁	719	705	41.98
3	A₁	635	623	14.46
4	A₁	349	342	25.08
5	A₁	287	281	0.00
6	A₁	139	136	2.24
7	A₂	442	434	0.00
8	A₂	319	313	0.00
9	B₁	1037	1017	305.07
10	B₁	491	481	33.24
11	B₁	442	434	0.00
12	B₂	715	702	55.55
13	B₂	562	551	0.02
14	B₂	346	340	28.62
15	B₂	139	136	2.11

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.001
F2	0.000	1.154	1.152
F3	0.000	-1.154	1.152
F4	1.582	0.000	0.001
F5	-1.582	0.000	0.001
F6	0.000	1.152	-1.154
F7	0.000	-1.152	-1.154

	P1	F2	F3	F4	F5	F6	F7
P1		1.6303	1.6303	1.5824	1.5824	1.6308	1.6308
F2	1.6303		2.3085	2.2717	2.2717	2.3061	3.2611
F3	1.6303	2.3085		2.2717	2.2717	3.2611	2.3061
F4	1.5824	2.2717	2.2717		3.1647	2.2725	2.2725
F5	1.5824	2.2717	2.2717	3.1647		2.2725	2.2725
F6	1.6308	2.3061	3.2611	2.2725	2.2725		2.3032
F7	1.6308	3.2611	2.3061	2.2725	2.2725	2.3032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	90.143	F2	P1	F4	89.989
F2	P1	F5	89.989	F2	P1	F6	90.005
F2	P1	F7	179.852	F3	P1	F4	89.989
F3	P1	F5	89.989	F3	P1	F6	179.852
F3	P1	F7	90.005	F4	P1	F5	179.970
F4	P1	F6	90.011	F4	P1	F7	90.011
F5	P1	F6	90.011	F5	P1	F7	90.011
F6	P1	F7	89.847

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

using model chemistry: SVWN/6-31G*

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	1.112
2	F	-0.152
3	F	-0.152
4	F	-0.253
5	F	-0.253
6	F	-0.151
7	F	-0.151

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

<r²>	166.613
(<r²>)^1/2	12.908

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

using model chemistry: SVWN/6-31G*

States and conformations

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