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	hartrees
Energy at 0K	-799.382854
Energy at 298.15K	-799.383112
Nuclear repulsion energy	66.398074

	hartrees
Energy at 0K	-799.341023
Energy at 298.15K	-799.341291
Nuclear repulsion energy	66.795410

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.073
Cl2	0.000	0.000	0.947

	P1	Cl2
P1		2.0202
Cl2	2.0202

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.013
2	Cl	-0.013

All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: LSDA/6-31+G**

States and conformations

State 1 (³Σ)

State 2 (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
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All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: LSDA/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)