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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	-801.573965
Energy at 298.15K	-801.574214
HF Energy	-801.573965
Nuclear repulsion energy	66.349374

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.083
Cl2	0.000	0.000	0.955

	P1	Cl2
P1		2.0381
Cl2	2.0381

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.156
2	Cl	-0.156

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

using model chemistry: B3LYP/Def2TZVPP

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	-801.529729
Energy at 298.15K	-801.529991
HF Energy	-801.529729
Nuclear repulsion energy	66.893683

<r²>	48.731
(<r²>)^1/2	6.981

	P1	Cl2
P1		2.0281
Cl2	2.0281

<r²>	48.353
(<r²>)^1/2	6.954

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)