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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	-508.301657
Energy at 298.15K
HF Energy	-508.276771
Nuclear repulsion energy	35.416213

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.259
Cl2	0.000	0.000	0.519

	N1	Cl2
N1		1.7781
Cl2	1.7781

	hartrees
Energy at 0K	-508.201320
Energy at 298.15K	-508.201325
Nuclear repulsion energy	35.708579

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

using model chemistry: MP2/STO-3G

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		1.7635
Cl2	1.7635

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

using model chemistry: MP2/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)