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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	-441.136970
Energy at 298.15K	-441.137300
HF Energy	-441.136970
Nuclear repulsion energy	44.085734

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.604
F2	0.000	0.000	-1.007

	P1	F2
P1		1.6118
F2	1.6118

	hartrees
Energy at 0K	-441.083288
Energy at 298.15K	-441.083619
HF Energy	-441.083288
Nuclear repulsion energy	44.157319

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

using model chemistry: TPSSh/6-31G*

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

	P1	F2
P1		1.6101
F2	1.6101

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.300
2	F	-0.300

	x	y	z	Total
	0.000	0.000	0.707	0.707
CHELPG
AIM
ESP

<r²>	25.781
(<r²>)^1/2	5.077

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

using model chemistry: TPSSh/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)