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	hartrees
Energy at 0K	-938.965940
Energy at 298.15K	-938.970827
HF Energy	-937.398957
Nuclear repulsion energy	534.129165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	954	896	271.31
2	A₁	785	738	16.53
3	A₁	671	631	0.06
4	A₁	557	523	88.64
5	A₁	432	406	3.59
6	A₁	307	288	0.00
7	A₂	477	449	0.00
8	A₂	327	307	0.00
9	B₁	1053	989	303.71
10	B₁	547	514	31.11
11	B₁	463	435	2.04
12	B₂	9808	9218	0.00
13	B₂	873	821	26.41
14	B₂	522	490	11.11
15	B₂	226	213	0.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.164
F2	0.000	1.213	1.122
F3	0.000	-1.213	1.122
F4	1.557	0.000	0.053
F5	-1.557	0.000	0.053
F6	0.000	0.926	-1.311
F7	0.000	-0.926	-1.311

	P1	F2	F3	F4	F5	F6	F7
P1		1.5452	1.5452	1.5608	1.5608	1.7414	1.7414
F2	1.5452		2.4252	2.2443	2.2443	2.4495	3.2389
F3	1.5452	2.4252		2.2443	2.2443	3.2389	2.4495
F4	1.5608	2.2443	2.2443		3.1137	2.2672	2.2672
F5	1.5608	2.2443	2.2443	3.1137		2.2672	2.2672
F6	1.7414	2.4495	3.2389	2.2672	2.2672		1.8514
F7	1.7414	3.2389	2.4495	2.2672	2.2672	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.396	F2	P1	F4	92.535
F2	P1	F5	92.535	F2	P1	F6	96.189
F2	P1	F7	160.415	F3	P1	F4	92.535
F3	P1	F5	92.535	F3	P1	F6	160.415
F3	P1	F7	96.189	F4	P1	F5	171.817
F4	P1	F6	86.535	F4	P1	F7	86.535
F5	P1	F6	86.535	F5	P1	F7	86.535
F6	P1	F7	64.226

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G(2df,p)

States and conformations

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