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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
2	1	yes	C*V	³Π

	hartrees
Energy at 0K	-112.671937
Energy at 298.15K	-112.670684
HF Energy	-112.671937
Nuclear repulsion energy	22.021282

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.659
O2	0.000	0.000	0.494

	C1	O2
C1		1.1535
O2	1.1535

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.309
2	O	-0.309

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: B3LYP/3-21G

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	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

	hartrees
Energy at 0K	-112.465156
Energy at 298.15K	-112.463899
HF Energy	-112.465156
Nuclear repulsion energy	20.444943

<r²>	11.274
(<r²>)^1/2	3.358

	C1	O2
C1		1.2424
O2	1.2424

<r²>	11.764
(<r²>)^1/2	3.430

All results from a given calculation for CO (Carbon monoxide)

using model chemistry: B3LYP/3-21G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)