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	hartrees
Energy at 0K	-927.622868
Energy at 298.15K	-927.625857
HF Energy	-927.622868
Nuclear repulsion energy	500.411882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	916	818	183.97
2	A₁	683	610	0.07
3	A₁	663	592	0.03
4	A₁	514	459	41.46
5	A₁	354	316	11.10
6	A₁	219	195	0.15
7	A₂	348	310	0.00
8	A₂	235	210	0.00
9	B₁	983	877	142.21
10	B₁	403	359	29.54
11	B₁	343	306	1.58
12	B₂	893	797	66.17
13	B₂	392	350	18.10
14	B₂	340	303	4.27
15	B₂	148	132	0.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.187
F2	0.000	1.311	1.214
F3	0.000	-1.311	1.214
F4	1.669	0.000	0.057
F5	-1.669	0.000	0.057
F6	0.000	0.904	-1.426
F7	0.000	-0.904	-1.426

	P1	F2	F3	F4	F5	F6	F7
P1		1.6650	1.6650	1.6744	1.6744	1.8489	1.8489
F2	1.6650		2.6212	2.4172	2.4172	2.6711	3.4456
F3	1.6650	2.6212		2.4172	2.4172	3.4456	2.6711
F4	1.6744	2.4172	2.4172		3.3387	2.4089	2.4089
F5	1.6744	2.4172	2.4172	3.3387		2.4089	2.4089
F6	1.8489	2.6711	3.4456	2.4089	2.4089		1.8073
F7	1.8489	3.4456	2.6711	2.4089	2.4089	1.8073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.842	F2	P1	F4	92.745
F2	P1	F5	92.745	F2	P1	F6	98.820
F2	P1	F7	157.338	F3	P1	F4	92.745
F3	P1	F5	92.745	F3	P1	F6	157.338
F3	P1	F7	98.820	F4	P1	F5	171.094
F4	P1	F6	86.116	F4	P1	F7	86.116
F5	P1	F6	86.116	F5	P1	F7	86.116
F6	P1	F7	58.518

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

using model chemistry: B3LYP/STO-3G

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	1.079
2	F	-0.217
3	F	-0.217
4	F	-0.226
5	F	-0.226
6	F	-0.097
7	F	-0.097

	x	y	z	Total
	0.000	0.000	-0.367	0.367
CHELPG
AIM
ESP

<r²>	182.928
(<r²>)^1/2	13.525

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

using model chemistry: B3LYP/STO-3G

States and conformations

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