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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	-514.826914
Energy at 298.15K	-514.826896
HF Energy	-514.826914
Nuclear repulsion energy	37.385003

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.193
Cl2	0.000	0.000	0.491

	N1	Cl2
N1		1.6844
Cl2	1.6844

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.142
2	Cl	0.142

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

using model chemistry: BLYP/cc-pVDZ

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	-514.764962
Energy at 298.15K	-514.764962
Nuclear repulsion energy	38.091215

<r²>	25.109
(<r²>)^1/2	5.011

	N1	Cl2
N1		1.6532
Cl2	1.6532

<r²>	24.656
(<r²>)^1/2	4.965

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)