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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	-514.824145
Energy at 298.15K	-514.824155
HF Energy	-514.824145
Nuclear repulsion energy	38.887520

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.147
Cl2	0.000	0.000	0.472

	N1	Cl2
N1		1.6193
Cl2	1.6193

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.133
2	Cl	0.133

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-514.756085
Energy at 298.15K	-514.756116
Nuclear repulsion energy	39.848542

<r²>	24.028
(<r²>)^1/2	4.902

	N1	Cl2
N1		1.5803
Cl2	1.5803

<r²>	23.459
(<r²>)^1/2	4.843

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)