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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	-514.890356
Energy at 298.15K	-514.890356
HF Energy	-514.890356
Nuclear repulsion energy	38.522387

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.177
Cl2	0.000	0.000	0.485

	N1	Cl2
N1		1.6617
Cl2	1.6617

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.127
2	Cl	0.127

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

using model chemistry: TPSSh/cc-pVTZ

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	-514.825212
Energy at 298.15K	-514.825234
HF Energy	-514.825212
Nuclear repulsion energy	39.397993

<r²>	24.375
(<r²>)^1/2	4.937

	N1	Cl2
N1		1.6353
Cl2	1.6353

<r²>	23.879
(<r²>)^1/2	4.887

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)