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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	-111.740757
Energy at 298.15K	-111.739503
HF Energy	-111.740757
Nuclear repulsion energy	21.407922

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
O2	0.000	0.000	0.509

	C1	O2
C1		1.1865
O2	1.1865

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.116
2	O	-0.116

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

using model chemistry: B3PW91/STO-3G

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	-111.540802
Energy at 298.15K	-111.539544
HF Energy	-111.540802
Nuclear repulsion energy	20.091299

<r²>	10.890
(<r²>)^1/2	3.300

	C1	O2
C1		1.2643
O2	1.2643

<r²>	11.103
(<r²>)^1/2	3.332

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

using model chemistry: B3PW91/STO-3G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)