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	hartrees
Energy at 0K	-641.105293
Energy at 298.15K	-641.107091
Nuclear repulsion energy	185.734270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	819	816	115.26
2	A₁	434	433	18.28
3	E	787	784	170.78
3	E	787	784	170.77
4	E	310	309	3.36
4	E	310	309	3.36

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.512
F2	0.000	1.403	-0.285
F3	1.215	-0.702	-0.285
F4	-1.215	-0.702	-0.285
X5	0.000	0.000	1.512

	P1	F2	F3	F4	X5
P1		1.6136	1.6136	1.6136	1.0000
F2	1.6136		2.4302	2.4302	2.2797
F3	1.6136	2.4302		2.4302	2.2797
F4	1.6136	2.4302	2.4302		2.2797
X5	1.0000	2.2797	2.2797	2.2797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	97.713	F2	P1	F4	97.713
F2	P1	X5	119.592	F3	P1	F4	97.713
F3	P1	X5	119.592	F4	P1	X5	119.592

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

using model chemistry: BLYP/cc-pVTZ

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	0.749
2	F	-0.250
3	F	-0.250
4	F	-0.250

	x	y	z	Total
	0.000	0.000	1.162	1.162
CHELPG
AIM
ESP

<r²>	76.540
(<r²>)^1/2	8.749

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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