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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	-800.271636
Energy at 298.15K	-800.271897
HF Energy	-800.271636
Nuclear repulsion energy	66.110415

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.084
Cl2	0.000	0.000	0.957

	P1	Cl2
P1		2.0411
Cl2	2.0411

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.219
2	Cl	-0.219

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

using model chemistry: HF/daug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-800.202886
Energy at 298.15K	-800.203161
HF Energy	-800.202886
Nuclear repulsion energy	66.935466

<r²>	49.206
(<r²>)^1/2	7.015

	P1	Cl2
P1		2.0160
Cl2	2.0160

<r²>	48.647
(<r²>)^1/2	6.975

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)