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	hartrees
Energy at 0K	-940.190073
Energy at 298.15K	-940.194112
HF Energy	-940.190073
Nuclear repulsion energy	530.167369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	911	876	211.77
2	A₁	748	719	17.65
3	A₁	582	559	10.99
4	A₁	530	510	66.76
5	A₁	374	360	5.02
6	A₁	292	281	0.00
7	A₂	466	448	0.00
8	A₂	310	298	0.00
9	B₁	1025	986	291.66
10	B₁	531	510	28.51
11	B₁	451	434	1.96
12	B₂	939	903	95.24
13	B₂	503	483	14.50
14	B₂	213	205	0.10
15	B₂	186	179	1.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.164
F2	0.000	1.219	1.126
F3	0.000	-1.219	1.126
F4	1.563	0.000	0.049
F5	-1.563	0.000	0.049
F6	0.000	0.962	-1.311
F7	0.000	-0.962	-1.311

	P1	F2	F3	F4	F5	F6	F7
P1		1.5531	1.5531	1.5671	1.5671	1.7606	1.7606
F2	1.5531		2.4381	2.2560	2.2560	2.4506	3.2703
F3	1.5531	2.4381		2.2560	2.2560	3.2703	2.4506
F4	1.5671	2.2560	2.2560		3.1257	2.2839	2.2839
F5	1.5671	2.2560	2.2560	3.1257		2.2839	2.2839
F6	1.7606	2.4506	3.2703	2.2839	2.2839		1.9234
F7	1.7606	3.2703	2.4506	2.2839	2.2839	1.9234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.424	F2	P1	F4	92.608
F2	P1	F5	92.608	F2	P1	F6	95.178
F2	P1	F7	161.397	F3	P1	F4	92.608
F3	P1	F5	92.608	F3	P1	F6	161.397
F3	P1	F7	95.178	F4	P1	F5	171.576
F4	P1	F6	86.473	F4	P1	F7	86.473
F5	P1	F6	86.473	F5	P1	F7	86.473
F6	P1	F7	66.219

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.716
2	F	-0.101
3	F	-0.101
4	F	-0.204
5	F	-0.204
6	F	-0.054
7	F	-0.054

	x	y	z	Total
	0.000	0.000	-0.832	0.832
CHELPG
AIM
ESP

<r²>	167.186
(<r²>)^1/2	12.930

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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