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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	-511.475501
Energy at 298.15K	-511.475363
HF Energy	-511.475501
Nuclear repulsion energy	36.055791

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.237
Cl2	0.000	0.000	0.509

	N1	Cl2
N1		1.7465
Cl2	1.7465

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.048
2	Cl	0.048

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

using model chemistry: HF/3-21G*

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	-511.373523
Energy at 298.15K	-511.373503
Nuclear repulsion energy	37.927127

<r²>	26.420
(<r²>)^1/2	5.140

	N1	Cl2
N1		1.6603
Cl2	1.6603

<r²>	25.019
(<r²>)^1/2	5.002

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

using model chemistry: HF/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)