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	hartrees
Energy at 0K	-940.497922
Energy at 298.15K	-940.501671
HF Energy	-940.497922
Nuclear repulsion energy	517.152430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	872	846	260.24
2	A₁	703	682	12.93
3	A₁	563	546	20.63
4	A₁	490	476	66.47
5	A₁	354	343	2.42
6	A₁	261	253	0.05
7	A₂	421	409	0.00
8	A₂	287	278	0.00
9	B₁	971	942	337.41
10	B₁	486	472	32.69
11	B₁	414	402	1.07
12	B₂	890	864	114.09
13	B₂	462	448	17.14
14	B₂	207	201	0.80
15	B₂	193	187	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.166
F2	0.000	1.254	1.152
F3	0.000	-1.254	1.152
F4	1.607	0.000	0.051
F5	-1.607	0.000	0.051
F6	0.000	0.977	-1.342
F7	0.000	-0.977	-1.342

	P1	F2	F3	F4	F5	F6	F7
P1		1.5960	1.5960	1.6112	1.6112	1.7961	1.7961
F2	1.5960		2.5089	2.3173	2.3173	2.5096	3.3464
F3	1.5960	2.5089		2.3173	2.3173	3.3464	2.5096
F4	1.6112	2.3173	2.3173		3.2142	2.3400	2.3400
F5	1.6112	2.3173	2.3173	3.2142		2.3400	2.3400
F6	1.7961	2.5096	3.3464	2.3400	2.3400		1.9531
F7	1.7961	3.3464	2.5096	2.3400	2.3400	1.9531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.629	F2	P1	F4	92.526
F2	P1	F5	92.526	F2	P1	F6	95.251
F2	P1	F7	161.120	F3	P1	F4	92.526
F3	P1	F5	92.526	F3	P1	F6	161.120
F3	P1	F7	95.251	F4	P1	F5	171.824
F4	P1	F6	86.570	F4	P1	F7	86.570
F5	P1	F6	86.570	F5	P1	F7	86.570
F6	P1	F7	65.869

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	2.451
2	F	-0.485
3	F	-0.485
4	F	-0.488
5	F	-0.488
6	F	-0.252
7	F	-0.252

	x	y	z	Total
	0.000	0.000	-0.799	0.799
CHELPG
AIM
ESP

<r²>	175.826
(<r²>)^1/2	13.260

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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