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	hartrees
Energy at 0K	-801.572716
Energy at 298.15K	-801.572975
Nuclear repulsion energy	66.322259

	hartrees
Energy at 0K	-801.525643
Energy at 298.15K	-801.525913
Nuclear repulsion energy	66.809638

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

	P1	Cl2
P1		2.0198
Cl2	2.0198

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.124
2	Cl	-0.124

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

using model chemistry: B1B95/6-31G**

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>	48.401
(<r²>)^1/2	6.957

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

using model chemistry: B1B95/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)