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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	-112.783179
Energy at 298.15K	-112.781927
HF Energy	-112.783179
Nuclear repulsion energy	23.006014

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.631
O2	0.000	0.000	0.473

	C1	O2
C1		1.1041
O2	1.1041

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.131
2	O	-0.131

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

using model chemistry: HF/daug-cc-pVTZ

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	-112.592471
Energy at 298.15K	-112.591216
HF Energy	-112.592471
Nuclear repulsion energy	21.487245

<r²>	10.967
(<r²>)^1/2	3.312

	C1	O2
C1		1.1821
O2	1.1821

<r²>	11.378
(<r²>)^1/2	3.373

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)