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	hartrees
Energy at 0K	-840.100671
Energy at 298.15K
HF Energy	-840.100671
Nuclear repulsion energy	402.560877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	757	749	0.00	11.81	0.00	0.00
2	A₁'	634	627	0.00	1.51	0.74	0.85
3	A₂"	956	946	300.99	0.00	0.75	0.86
4	A₂"	540	534	37.66	0.00	0.75	0.86
5	E'	975	965	206.65	0.59	0.75	0.86
5	E'	975	965	206.64	0.59	0.75	0.86
6	E'	502	496	26.79	0.55	0.75	0.86
6	E'	502	496	26.78	0.55	0.75	0.86
7	E'	157	156	0.10	0.27	0.75	0.86
7	E'	157	156	0.10	0.27	0.75	0.86
8	E"	479	474	0.00	0.94	0.75	0.86
8	E"	479	474	0.00	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.566	0.000
F3	1.356	-0.783	0.000
F4	-1.356	-0.783	0.000
F5	0.000	0.000	1.592
F6	0.000	0.000	-1.592

	P1	F2	F3	F4	F5	F6
P1		1.5662	1.5662	1.5662	1.5924	1.5924
F2	1.5662		2.7128	2.7128	2.2336	2.2336
F3	1.5662	2.7128		2.7128	2.2336	2.2336
F4	1.5662	2.7128	2.7128		2.2336	2.2336
F5	1.5924	2.2336	2.2336	2.2336		3.1848
F6	1.5924	2.2336	2.2336	2.2336	3.1848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	120.000	F2	P1	F4	120.000
F2	P1	F5	90.000	F2	P1	F6	90.000
F3	P1	F4	120.000	F3	P1	F5	90.000
F3	P1	F6	90.000	F4	P1	F5	90.000
F4	P1	F6	90.000	F5	P1	F6	180.000

All results from a given calculation for PF₅ (Phosphorus pentafluoride)

using model chemistry: PBEPBE/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	0.272
2	F	0.038
3	F	0.038
4	F	0.038
5	F	-0.193
6	F	-0.193

<r²>	134.647
(<r²>)^1/2	11.604

All results from a given calculation for PF5 (Phosphorus pentafluoride)

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

States and conformations

All results from a given calculation for PF₅ (Phosphorus pentafluoride)