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	hartrees
Energy at 0K	-151.675766
Energy at 298.15K
HF Energy	-151.675766
Nuclear repulsion energy	223.752366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	863	836	275.44
2	A₁	703	681	18.16
3	A₁	545	529	14.53
4	A₁	498	483	85.01
5	A₁	359	348	5.53
6	A₁	269	260	0.00
7	A₂	435	421	0.00
8	A₂	292	283	0.00
9	B₁	957	927	344.40
10	B₁	497	482	35.75
11	B₁	423	410	2.62
12	B₂	887	860	112.59
13	B₂	471	456	17.84
14	B₂	194	188	0.01
15	B₂	34i	33i	1.94

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.178
F2	0.000	1.252	1.156
F3	0.000	-1.252	1.156
F4	1.600	0.000	0.048
F5	-1.600	0.000	0.048
F6	0.000	0.976	-1.352
F7	0.000	-0.976	-1.352

	P1	F2	F3	F4	F5	F6	F7
P1		1.5879	1.5879	1.6052	1.6052	1.8151	1.8151
F2	1.5879		2.5031	2.3138	2.3138	2.5230	3.3540
F3	1.5879	2.5031		2.3138	2.3138	3.3540	2.5230
F4	1.6052	2.3138	2.3138		3.1996	2.3389	2.3389
F5	1.6052	2.3138	2.3138	3.1996		2.3389	2.3389
F6	1.8151	2.5230	3.3540	2.3389	2.3389		1.9511
F7	1.8151	3.3540	2.5230	2.3389	2.3389	1.9511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.030	F2	P1	F4	92.874
F2	P1	F5	92.874	F2	P1	F6	95.473
F2	P1	F7	160.497	F3	P1	F4	92.874
F3	P1	F5	92.874	F3	P1	F6	160.497
F3	P1	F7	95.473	F4	P1	F5	170.653
F4	P1	F6	86.060	F4	P1	F7	86.060
F5	P1	F6	86.060	F5	P1	F7	86.060
F6	P1	F7	65.024

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

using model chemistry: B3LYP/CEP-121G*

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	0.921
2	F	-0.179
3	F	-0.179
4	F	-0.192
5	F	-0.192
6	F	-0.090
7	F	-0.090

	x	y	z	Total
	0.000	0.000	-0.584	0.584
CHELPG
AIM
ESP

<r²>	141.843
(<r²>)^1/2	11.910

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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