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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	-24.521102
Energy at 298.15K	-24.521106
HF Energy	-24.291263
Nuclear repulsion energy	11.126506

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.179
Cl2	0.000	0.000	0.486

	N1	Cl2
N1		1.6646
Cl2	1.6646

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

using model chemistry: MP2/CEP-31G*

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 NCl (nitrogen monochloride)

using model chemistry: MP2/CEP-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)