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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	-800.478387
Energy at 298.15K	-800.478633
HF Energy	-800.240472
Nuclear repulsion energy	65.114939

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.101
Cl2	0.000	0.000	0.971

	P1	Cl2
P1		2.0723
Cl2	2.0723

	hartrees
Energy at 0K	-800.429107
Energy at 298.15K	-800.429366
Nuclear repulsion energy	65.686261

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

using model chemistry: QCISD/cc-pVDZ

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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	P1	Cl2
P1		2.0543
Cl2	2.0543

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)