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

	hartrees
Energy at 0K	-21.417678
Energy at 298.15K	-21.417915
Nuclear repulsion energy	8.903109

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.214
Cl2	0.000	0.000	0.867

	P1	Cl2
P1		2.0803
Cl2	2.0803

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.112
2	Cl	-0.112

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

using model chemistry: B3LYP/CEP-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-21.370372
Energy at 298.15K	-21.370620
Nuclear repulsion energy	8.967391

<r²>	27.448
(<r²>)^1/2	5.239

	P1	Cl2
P1		2.0654
Cl2	2.0654

<r²>	27.623
(<r²>)^1/2	5.256

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)