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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	-514.852311
Energy at 298.15K	-514.852310
HF Energy	-514.852311
Nuclear repulsion energy	38.369472

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.163
Cl2	0.000	0.000	0.479

	N1	Cl2
N1		1.6412
Cl2	1.6412

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.160
2	Cl	0.160

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

using model chemistry: mPW1PW91/6-311G*

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	-514.782010
Energy at 298.15K	-514.782031
Nuclear repulsion energy	39.271222

<r²>	24.639
(<r²>)^1/2	4.964

	N1	Cl2
N1		1.6035
Cl2	1.6035

<r²>	24.105
(<r²>)^1/2	4.910

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)