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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	-113.218259
Energy at 298.15K	-113.217006
HF Energy	-113.218259
Nuclear repulsion energy	22.308812

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.651
O2	0.000	0.000	0.488

	C1	O2
C1		1.1386
O2	1.1386

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.053
2	O	-0.053

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

using model chemistry: PBEPBE/6-311G**

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	-113.008612
Energy at 298.15K	-113.007357
HF Energy	-113.008612
Nuclear repulsion energy	20.890968

<r²>	11.201
(<r²>)^1/2	3.347

	C1	O2
C1		1.2159
O2	1.2159

<r²>	11.638
(<r²>)^1/2	3.411

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

using model chemistry: PBEPBE/6-311G**

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)