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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	-513.403062
Energy at 298.15K	-513.403072
HF Energy	-513.403062
Nuclear repulsion energy	38.725041

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.152
Cl2	0.000	0.000	0.474

	N1	Cl2
N1		1.6261
Cl2	1.6261

	hartrees
Energy at 0K	-513.345618
Energy at 298.15K	-513.345644
HF Energy	-513.345618
Nuclear repulsion energy	39.424789

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

using model chemistry: SVWN/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	N1	Cl2
N1		1.5973
Cl2	1.5973

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.255
2	Cl	0.255

	x	y	z	Total
	0.000	0.000	2.094	2.094
CHELPG
AIM
ESP

<r²>	24.164
(<r²>)^1/2	4.916

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

using model chemistry: SVWN/TZVP

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)