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	hartrees
Energy at 0K	-840.735418
Energy at 298.15K
HF Energy	-840.735418
Nuclear repulsion energy	406.568662

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'	797	769	0.00	9.95	0.00	0.00
2	A₁'	656	633	0.00	1.29	0.75	0.86
3	A₂"	990	955	330.56	0.00	0.75	0.86
4	A₂"	563	543	44.96	0.00	0.75	0.86
5	E'	1017	982	229.12	0.51	0.75	0.86
5	E'	1017	982	229.12	0.51	0.75	0.86
6	E'	525	507	33.10	0.47	0.75	0.86
6	E'	525	507	33.10	0.47	0.75	0.86
7	E'	169	163	0.16	0.22	0.75	0.86
7	E'	169	163	0.16	0.22	0.75	0.86
8	E"	499	482	0.00	0.80	0.75	0.86
8	E"	499	482	0.00	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.550	0.000
F3	1.342	-0.775	0.000
F4	-1.342	-0.775	0.000
F5	0.000	0.000	1.579
F6	0.000	0.000	-1.579

	P1	F2	F3	F4	F5	F6
P1		1.5495	1.5495	1.5495	1.5786	1.5786
F2	1.5495		2.6839	2.6839	2.2120	2.2120
F3	1.5495	2.6839		2.6839	2.2120	2.2120
F4	1.5495	2.6839	2.6839		2.2120	2.2120
F5	1.5786	2.2120	2.2120	2.2120		3.1573
F6	1.5786	2.2120	2.2120	2.2120	3.1573

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: B3LYPultrafine/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	0.457
2	F	0.015
3	F	0.015
4	F	0.015
5	F	-0.251
6	F	-0.251

<r²>	132.553
(<r²>)^1/2	11.513

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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