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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Δ

	hartrees
Energy at 0K	-440.221920
Energy at 298.15K	-440.222267
Nuclear repulsion energy	45.306528

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.591
F2	0.000	0.000	-0.985

	P1	F2
P1		1.5768
F2	1.5768

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.339	0.139	0.886	0.132
2	F	-0.339	-0.139	-0.888	-0.132

All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: HF/cc-pVTZ

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

	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

	x	y	z	Total
	0.000	0.000	1.003	1.003
CHELPG
AIM	0.000	0.000	-2.250	2.250
ESP	0.000	0.000	1.001	1.001

	hartrees
Energy at 0K	-440.148582
Energy at 298.15K	-440.148932
Nuclear repulsion energy	45.501037

<r²>	25.163
(<r²>)^1/2	5.016

	P1	F2
P1		1.5701
F2	1.5701

<r²>	25.224
(<r²>)^1/2	5.022

All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: HF/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)