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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	-514.893964
Energy at 298.15K	-514.893964
HF Energy	-514.893964
Nuclear repulsion energy	38.766169

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.151
Cl2	0.000	0.000	0.474

	N1	Cl2
N1		1.6244
Cl2	1.6244

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.204
2	Cl	0.204

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

using model chemistry: B3LYP/cc-pVQZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-514.833730
Energy at 298.15K	-514.833753
Nuclear repulsion energy	39.675963

<r²>	24.334
(<r²>)^1/2	4.933

	N1	Cl2
N1		1.5872
Cl2	1.5872

<r²>	23.841
(<r²>)^1/2	4.883

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)