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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	-514.273555
Energy at 298.15K	-514.273564
HF Energy	-513.907104
Nuclear repulsion energy	38.951878

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.145
Cl2	0.000	0.000	0.472

	N1	Cl2
N1		1.6167
Cl2	1.6167

	hartrees
Energy at 0K	-514.213242
Energy at 298.15K	-514.213281
Nuclear repulsion energy	40.196156

All results from a given calculation for NCl (nitrogen monochloride)

using model chemistry: MP2=FULL/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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	N1	Cl2
N1		1.5666
Cl2	1.5666

All results from a given calculation for NCl (nitrogen monochloride)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)