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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	-796.388118
Energy at 298.15K
Nuclear repulsion energy

	hartrees
Energy at 0K	-796.332523
Energy at 298.15K	-796.332688
Nuclear repulsion energy	59.950357

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.196
Cl2	0.000	0.000	1.055

	P1	Cl2
P1		2.2509
Cl2	2.2509

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

using model chemistry: CISD/3-21G

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

using model chemistry: CISD/3-21G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)