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	hartrees
Energy at 0K	-840.695825
Energy at 298.15K
HF Energy	-840.695825
Nuclear repulsion energy	395.551897

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'	758	736	0.00	9.96	0.00	0.01
2	A₁'	653	634	0.00	1.90	0.75	0.86
3	A₂"	977	947	365.72	0.00	0.75	0.86
4	A₂"	519	504	52.22	0.00	0.75	0.86
5	E'	991	961	253.70	0.68	0.75	0.86
5	E'	991	961	253.71	0.68	0.75	0.86
6	E'	484	469	40.40	0.90	0.75	0.86
6	E'	484	469	40.40	0.90	0.75	0.86
7	E'	146	141	0.51	0.39	0.75	0.86
7	E'	146	141	0.51	0.39	0.75	0.86
8	E"	456	442	0.00	1.69	0.75	0.86
8	E"	456	442	0.00	1.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.593	0.000
F3	1.380	-0.797	0.000
F4	-1.380	-0.797	0.000
F5	0.000	0.000	1.622
F6	0.000	0.000	-1.622

	P1	F2	F3	F4	F5	F6
P1		1.5932	1.5932	1.5932	1.6218	1.6218
F2	1.5932		2.7595	2.7595	2.2735	2.2735
F3	1.5932	2.7595		2.7595	2.2735	2.2735
F4	1.5932	2.7595	2.7595		2.2735	2.2735
F5	1.6218	2.2735	2.2735	2.2735		3.2436
F6	1.6218	2.2735	2.2735	2.2735	3.2436

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/cc-pVDZ

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	1.184
2	F	-0.221
3	F	-0.221
4	F	-0.221
5	F	-0.260
6	F	-0.260

<r²>	139.373
(<r²>)^1/2	11.806

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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