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	hartrees
Energy at 0K	-938.923599
Energy at 298.15K	-938.928430
HF Energy	-937.398762
Nuclear repulsion energy	533.401351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	955	903	259.12
2	A₁	778	736	19.87
3	A₁	635	601	2.53
4	A₁	556	526	89.21
5	A₁	429	405	3.61
6	A₁	307	290	0.01
7	A₂	477	451	0.00
8	A₂	322	304	0.00
9	B₁	1066	1008	310.78
10	B₁	546	516	32.17
11	B₁	460	435	2.11
12	B₂	1533	1449	7196.64
13	B₂	822	777	105.08
14	B₂	518	490	9.65
15	B₂	226	214	0.01

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.164
F2	0.000	1.214	1.121
F3	0.000	-1.214	1.121
F4	1.557	0.000	0.053
F5	-1.557	0.000	0.053
F6	0.000	0.936	-1.311
F7	0.000	-0.936	-1.311

	P1	F2	F3	F4	F5	F6	F7
P1		1.5457	1.5457	1.5609	1.5609	1.7466	1.7466
F2	1.5457		2.4272	2.2446	2.2446	2.4479	3.2457
F3	1.5457	2.4272		2.2446	2.2446	3.2457	2.4479
F4	1.5609	2.2446	2.2446		3.1138	2.2714	2.2714
F5	1.5609	2.2446	2.2446	3.1138		2.2714	2.2714
F6	1.7466	2.4479	3.2457	2.2714	2.2714		1.8714
F7	1.7466	3.2457	2.4479	2.2714	2.2714	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.470	F2	P1	F4	92.526
F2	P1	F5	92.526	F2	P1	F6	95.872
F2	P1	F7	160.658	F3	P1	F4	92.526
F3	P1	F5	92.526	F3	P1	F6	160.658
F3	P1	F7	95.872	F4	P1	F5	171.838
F4	P1	F6	86.555	F4	P1	F7	86.555
F5	P1	F6	86.555	F5	P1	F7	86.555
F6	P1	F7	64.786

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

using model chemistry: CCSD/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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All results from a given calculation for PF6 (Hexafluorophosphate neutral)

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

States and conformations

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