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	hartrees
Energy at 0K	-935.354812
Energy at 298.15K	-935.359117
HF Energy	-935.354812
Nuclear repulsion energy	528.913295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1000	960	250.29
2	A₁	796	764	5.20
3	A₁	663	636	13.39
4	A₁	534	512	83.78
5	A₁	404	387	0.31
6	A₁	292	280	0.00
7	A₂	459	440	0.00
8	A₂	311	299	0.00
9	B₁	1113	1068	317.43
10	B₁	521	500	45.97
11	B₁	444	426	3.97
12	B₂	1028	986	105.44
13	B₂	496	475	27.61
14	B₂	309	296	0.34
15	B₂	210	201	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.229	1.133
F3	0.000	-1.229	1.133
F4	1.572	0.000	0.041
F5	-1.572	0.000	0.041
F6	0.000	0.943	-1.312
F7	0.000	-0.943	-1.312

	P1	F2	F3	F4	F5	F6	F7
P1		1.5630	1.5630	1.5774	1.5774	1.7538	1.7538
F2	1.5630		2.4571	2.2745	2.2745	2.4617	3.2701
F3	1.5630	2.4571		2.2745	2.2745	3.2701	2.4617
F4	1.5774	2.2745	2.2745		3.1448	2.2789	2.2789
F5	1.5774	2.2745	2.2745	3.1448		2.2789	2.2789
F6	1.7538	2.4617	3.2701	2.2789	2.2789		1.8859
F7	1.7538	3.2701	2.4617	2.2789	2.2789	1.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.625	F2	P1	F4	92.816
F2	P1	F5	92.816	F2	P1	F6	95.664
F2	P1	F7	160.711	F3	P1	F4	92.816
F3	P1	F5	92.816	F3	P1	F6	160.711
F3	P1	F7	95.664	F4	P1	F5	170.885
F4	P1	F6	86.158	F4	P1	F7	86.158
F5	P1	F6	86.158	F5	P1	F7	86.158
F6	P1	F7	65.047

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

using model chemistry: B3PW91/3-21G*

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	1.478
2	F	-0.282
3	F	-0.282
4	F	-0.311
5	F	-0.311
6	F	-0.146
7	F	-0.146

	x	y	z	Total
	0.000	0.000	-0.803	0.803
CHELPG
AIM
ESP

<r²>	168.074
(<r²>)^1/2	12.964

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

using model chemistry: B3PW91/3-21G*

States and conformations

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