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	hartrees
Energy at 0K	-640.799196
Energy at 298.15K	-640.800628
Nuclear repulsion energy	173.565504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	736	730	60.06
2	A₁	337	335	22.41
3	E	738	732	95.27
3	E	738	732	95.28
4	E	237	235	4.66
4	E	237	235	4.66

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.557
F2	0.000	1.496	-0.309
F3	1.296	-0.748	-0.309
F4	-1.296	-0.748	-0.309
X5	0.000	0.000	1.557

	P1	F2	F3	F4	X5
P1		1.7290	1.7290	1.7290	1.0000
F2	1.7290		2.5918	2.5918	2.3921
F3	1.7290	2.5918		2.5918	2.3921
F4	1.7290	2.5918	2.5918		2.3921
X5	1.0000	2.3921	2.3921	2.3921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	97.092	F2	P1	F4	97.092
F2	P1	X5	120.068	F3	P1	F4	97.092
F3	P1	X5	120.068	F4	P1	X5	120.068

All results from a given calculation for PF₃ (Phosphorus trifluoride)

using model chemistry: BLYP/6-31G

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
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	P	1.075
2	F	-0.358
3	F	-0.358
4	F	-0.358

	x	y	z	Total
	0.000	0.000	2.291	2.291
CHELPG
AIM
ESP

<r²>	85.443
(<r²>)^1/2	9.244

All results from a given calculation for PF3 (Phosphorus trifluoride)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for PF₃ (Phosphorus trifluoride)