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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	-24.717543
Energy at 298.15K	-24.717535
HF Energy	-24.717543
Nuclear repulsion energy	11.072123

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.185
Cl2	0.000	0.000	0.488

	N1	Cl2
N1		1.6728
Cl2	1.6728

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.110
2	Cl	0.110

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

using model chemistry: B3LYP/CEP-121G*

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	-24.652205
Energy at 298.15K	-24.652218
Nuclear repulsion energy	11.314577

<r²>	19.478
(<r²>)^1/2	4.413

	N1	Cl2
N1		1.6369
Cl2	1.6369

<r²>	19.210
(<r²>)^1/2	4.383

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)