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	hartrees
Energy at 0K	-927.578166
Energy at 298.15K	-927.581266
HF Energy	-927.578166
Nuclear repulsion energy	502.885142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	928	928	190.52
2	A₁	698	698	0.01
3	A₁	677	677	0.17
4	A₁	525	525	47.32
5	A₁	367	367	11.68
6	A₁	226	226	0.13
7	A₂	361	361	0.00
8	A₂	245	245	0.00
9	B₁	996	996	149.23
10	B₁	417	417	32.75
11	B₁	358	358	1.50
12	B₂	906	906	64.23
13	B₂	402	402	23.38
14	B₂	319	319	1.08
15	B₂	157	157	0.21

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.185
F2	0.000	1.304	1.206
F3	0.000	-1.304	1.206
F4	1.663	0.000	0.057
F5	-1.663	0.000	0.057
F6	0.000	0.900	-1.417
F7	0.000	-0.900	-1.417

	P1	F2	F3	F4	F5	F6	F7
P1		1.6568	1.6568	1.6676	1.6676	1.8377	1.8377
F2	1.6568		2.6088	2.4057	2.4057	2.6547	3.4268
F3	1.6568	2.6088		2.4057	2.4057	3.4268	2.6547
F4	1.6676	2.4057	2.4057		3.3254	2.3975	2.3975
F5	1.6676	2.4057	2.4057	3.3254		2.3975	2.3975
F6	1.8377	2.6547	3.4268	2.3975	2.3975		1.8000
F7	1.8377	3.4268	2.6547	2.3975	2.3975	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.875	F2	P1	F4	92.714
F2	P1	F5	92.714	F2	P1	F6	98.741
F2	P1	F7	157.385	F3	P1	F4	92.714
F3	P1	F5	92.714	F3	P1	F6	157.385
F3	P1	F7	98.741	F4	P1	F5	171.190
F4	P1	F6	86.160	F4	P1	F7	86.160
F5	P1	F6	86.160	F5	P1	F7	86.160
F6	P1	F7	58.644

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

using model chemistry: wB97X-D/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	1.126
2	F	-0.226
3	F	-0.226
4	F	-0.235
5	F	-0.235
6	F	-0.102
7	F	-0.102

	x	y	z	Total
	0.000	0.000	-0.384	0.384
CHELPG
AIM
ESP

<r²>	181.435
(<r²>)^1/2	13.470

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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