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	hartrees
Energy at 0K	-800.271489
Energy at 298.15K	-800.271753
Nuclear repulsion energy	66.121192

	hartrees
Energy at 0K	-800.202757
Energy at 298.15K	-800.203034
Nuclear repulsion energy	66.932306

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.071
Cl2	0.000	0.000	0.945

	P1	Cl2
P1		2.0161
Cl2	2.0161

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.187
2	Cl	-0.187

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

using model chemistry: HF/aug-cc-pVTZ

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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<r²>	48.652
(<r²>)^1/2	6.975

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)