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

	hartrees
Energy at 0K	-441.171427
Energy at 298.15K	-441.171755
HF Energy	-441.171427
Nuclear repulsion energy	44.545761

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.600
F2	0.000	0.000	-1.000

	P1	F2
P1		1.6002
F2	1.6002

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.411
2	F	-0.411

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)

	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

	hartrees
Energy at 0K	-441.123445
Energy at 298.15K	-441.123777
HF Energy	-441.123445
Nuclear repulsion energy	44.712388

<r²>	25.684
(<r²>)^1/2	5.068

	P1	F2
P1		1.5966
F2	1.5966

<r²>	25.834
(<r²>)^1/2	5.083

	P1	F2
P1		1.6026
F2	1.6026

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 3 (1Σ)

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)