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	hartrees
Energy at 0K	-940.456222
Energy at 298.15K	-940.460181
HF Energy	-940.456222
Nuclear repulsion energy	528.953273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	903	872	206.96
2	A₁	743	717	18.15
3	A₁	575	555	9.60
4	A₁	527	508	70.12
5	A₁	368	355	6.12
6	A₁	291	281	0.00
7	A₂	464	448	0.00
8	A₂	308	297	0.00
9	B₁	1019	983	287.37
10	B₁	529	510	28.69
11	B₁	449	433	2.05
12	B₂	934	901	94.07
13	B₂	501	483	14.66
14	B₂	210	203	0.05
15	B₂	156	150	1.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.165
F2	0.000	1.221	1.129
F3	0.000	-1.221	1.129
F4	1.565	0.000	0.048
F5	-1.565	0.000	0.048
F6	0.000	0.966	-1.315
F7	0.000	-0.966	-1.315

	P1	F2	F3	F4	F5	F6	F7
P1		1.5553	1.5553	1.5692	1.5692	1.7680	1.7680
F2	1.5553		2.4415	2.2599	2.2599	2.4577	3.2798
F3	1.5553	2.4415		2.2599	2.2599	3.2798	2.4577
F4	1.5692	2.2599	2.2599		3.1296	2.2893	2.2893
F5	1.5692	2.2599	2.2599	3.1296		2.2893	2.2893
F6	1.7680	2.4577	3.2798	2.2893	2.2893		1.9319
F7	1.7680	3.2798	2.4577	2.2893	2.2893	1.9319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.422	F2	P1	F4	92.654
F2	P1	F5	92.654	F2	P1	F6	95.172
F2	P1	F7	161.406	F3	P1	F4	92.654
F3	P1	F5	92.654	F3	P1	F6	161.406
F3	P1	F7	95.172	F4	P1	F5	171.430
F4	P1	F6	86.412	F4	P1	F7	86.412
F5	P1	F6	86.412	F5	P1	F7	86.412
F6	P1	F7	66.233

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.692
2	F	-0.090
3	F	-0.090
4	F	-0.199
5	F	-0.199
6	F	-0.057
7	F	-0.057

	x	y	z	Total
	0.000	0.000	-0.797	0.797
CHELPG
AIM
ESP

<r²>	168.006
(<r²>)^1/2	12.962

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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