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	hartrees
Energy at 0K	-927.650850
Energy at 298.15K	-927.653991
HF Energy	-927.650850
Nuclear repulsion energy	504.543721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	946	835	191.18
2	A₁	704	621	0.12
3	A₁	684	604	0.01
4	A₁	532	470	43.71
5	A₁	366	323	13.23
6	A₁	226	200	0.14
7	A₂	357	315	0.00
8	A₂	246	217	0.00
9	B₁	1017	898	148.48
10	B₁	413	365	32.63
11	B₁	352	311	1.68
12	B₂	922	814	64.26
13	B₂	406	359	21.37
14	B₂	341	301	3.21
15	B₂	157	139	0.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.183
F2	0.000	1.300	1.204
F3	0.000	-1.300	1.204
F4	1.657	0.000	0.053
F5	-1.657	0.000	0.053
F6	0.000	0.900	-1.410
F7	0.000	-0.900	-1.410

	P1	F2	F3	F4	F5	F6	F7
P1		1.6525	1.6525	1.6619	1.6619	1.8300	1.8300
F2	1.6525		2.6001	2.3995	2.3995	2.6436	3.4163
F3	1.6525	2.6001		2.3995	2.3995	3.4163	2.6436
F4	1.6619	2.3995	2.3995		3.3136	2.3867	2.3867
F5	1.6619	2.3995	2.3995	3.3136		2.3867	2.3867
F6	1.8300	2.6436	3.4163	2.3867	2.3867		1.8009
F7	1.8300	3.4163	2.6436	2.3867	2.3867	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.761	F2	P1	F4	92.768
F2	P1	F5	92.768	F2	P1	F6	98.645
F2	P1	F7	157.594	F3	P1	F4	92.768
F3	P1	F5	92.768	F3	P1	F6	157.594
F3	P1	F7	98.645	F4	P1	F5	171.025
F4	P1	F6	86.094	F4	P1	F7	86.094
F5	P1	F6	86.094	F5	P1	F7	86.094
F6	P1	F7	58.949

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

using model chemistry: B1B95/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	-0.236
5	F	-0.236
6	F	-0.101
7	F	-0.101

	x	y	z	Total
	0.000	0.000	-0.410	0.410
CHELPG
AIM
ESP

<r²>	180.321
(<r²>)^1/2	13.428

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

using model chemistry: B1B95/STO-3G

States and conformations

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