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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	-509.049941
Energy at 298.15K	-509.049911
HF Energy	-509.049941
Nuclear repulsion energy	34.627464

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.288
Cl2	0.000	0.000	0.530

	N1	Cl2
N1		1.8186
Cl2	1.8186

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	0.032
2	Cl	-0.032

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

using model chemistry: BLYP/STO-3G

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	-508.968669
Energy at 298.15K	-508.968650
Nuclear repulsion energy	34.925877

<r²>	26.540
(<r²>)^1/2	5.152

	N1	Cl2
N1		1.8030
Cl2	1.8030

<r²>	26.302
(<r²>)^1/2	5.129

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

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)