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	hartrees
Energy at 0K	-940.316336
Energy at 298.15K	-940.319966
HF Energy	-940.316336
Nuclear repulsion energy	523.426374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	895	862	282.39
2	A₁	720	693	21.20
3	A₁	559	539	8.67
4	A₁	514	495	99.32
5	A₁	363	350	9.05
6	A₁	284	273	0.07
7	A₂	451	435	0.00
8	A₂	298	287	0.00
9	B₁	995	959	382.13
10	B₁	515	496	41.99
11	B₁	435	419	4.76
12	B₂	918	884	128.48
13	B₂	488	470	23.45
14	B₂	200	193	0.01
15	B₂	31	30	0.76

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.178
F2	0.000	1.232	1.145
F3	0.000	-1.232	1.145
F4	1.576	0.000	0.045
F5	-1.576	0.000	0.045
F6	0.000	0.971	-1.339
F7	0.000	-0.971	-1.339

	P1	F2	F3	F4	F5	F6	F7
P1		1.5663	1.5663	1.5813	1.5813	1.8010	1.8010
F2	1.5663		2.4647	2.2829	2.2829	2.4974	3.3200
F3	1.5663	2.4647		2.2829	2.2829	3.3200	2.4974
F4	1.5813	2.2829	2.2829		3.1513	2.3107	2.3107
F5	1.5813	2.2829	2.2829	3.1513		2.3107	2.3107
F6	1.8010	2.4974	3.3200	2.3107	2.3107		1.9416
F7	1.8010	3.3200	2.4974	2.3107	2.3107	1.9416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.773	F2	P1	F4	92.985
F2	P1	F5	92.985	F2	P1	F6	95.495
F2	P1	F7	160.732	F3	P1	F4	92.985
F3	P1	F5	92.985	F3	P1	F6	160.732
F3	P1	F7	95.495	F4	P1	F5	170.321
F4	P1	F6	85.925	F4	P1	F7	85.925
F5	P1	F6	85.925	F5	P1	F7	85.925
F6	P1	F7	65.238

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

using model chemistry: B3PW91/6-311G**

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	1.619
2	F	-0.313
3	F	-0.313
4	F	-0.334
5	F	-0.334
6	F	-0.163
7	F	-0.163

	x	y	z	Total
	0.000	0.000	-0.486	0.486
CHELPG
AIM
ESP

<r²>	172.351
(<r²>)^1/2	13.128

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

using model chemistry: B3PW91/6-311G**

States and conformations

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