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	hartrees
Energy at 0K	-927.756491
Energy at 298.15K	-927.759416
HF Energy	-927.756491
Nuclear repulsion energy	498.518430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	906	906	181.35
2	A₁	673	673	0.14
3	A₁	652	652	0.00
4	A₁	506	506	36.35
5	A₁	345	345	9.71
6	A₁	213	213	0.19
7	A₂	340	340	0.00
8	A₂	230	230	0.00
9	B₁	973	973	142.57
10	B₁	393	393	26.13
11	B₁	335	335	1.44
12	B₂	883	883	71.07
13	B₂	390	390	8.25
14	B₂	358	358	11.78
15	B₂	145	145	0.21

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.186
F2	0.000	1.315	1.219
F3	0.000	-1.315	1.219
F4	1.675	0.000	0.058
F5	-1.675	0.000	0.058
F6	0.000	0.909	-1.432
F7	0.000	-0.909	-1.432

	P1	F2	F3	F4	F5	F6	F7
P1		1.6720	1.6720	1.6801	1.6801	1.8551	1.8551
F2	1.6720		2.6293	2.4255	2.4255	2.6815	3.4595
F3	1.6720	2.6293		2.4255	2.4255	3.4595	2.6815
F4	1.6801	2.4255	2.4255		3.3505	2.4187	2.4187
F5	1.6801	2.4255	2.4255	3.3505		2.4187	2.4187
F6	1.8551	2.6815	3.4595	2.4187	2.4187		1.8170
F7	1.8551	3.4595	2.6815	2.4187	2.4187	1.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.674	F2	P1	F4	92.697
F2	P1	F5	92.697	F2	P1	F6	98.840
F2	P1	F7	157.486	F3	P1	F4	92.697
F3	P1	F5	92.697	F3	P1	F6	157.486
F3	P1	F7	98.840	F4	P1	F5	171.264
F4	P1	F6	86.193	F4	P1	F7	86.193
F5	P1	F6	86.193	F5	P1	F7	86.193
F6	P1	F7	58.646

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

using model chemistry: TPSSh/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	1.024
2	F	-0.207
3	F	-0.207
4	F	-0.216
5	F	-0.216
6	F	-0.089
7	F	-0.089

	x	y	z	Total
	0.000	0.000	-0.404	0.404
CHELPG
AIM
ESP

<r²>	184.005
(<r²>)^1/2	13.565

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

using model chemistry: TPSSh/STO-3G

States and conformations

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