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

	hartrees
Energy at 0K	-151.224709
Energy at 298.15K	-151.223015
HF Energy	-151.224709
Nuclear repulsion energy	45.719057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1988	1963	106.19
2	Σ	1078	1064	27.08
3	Π	348	343	39.05
3	Π	348	343	39.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.422
C2	0.000	0.000	-0.059
O3	0.000	0.000	1.111

	C1	C2	O3
C1		1.3631	2.5328
C2	1.3631		1.1697
O3	2.5328	1.1697

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

State 1 (³Σ)

State 2 (¹Π)

	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
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Number	Element	Mulliken
1	C	-0.322
2	C	0.791
3	O	-0.469

	x	y	z	Total
	0.000	0.000	1.365	1.365
CHELPG
AIM
ESP

<r²>	33.279
(<r²>)^1/2	5.769

All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

State 1 (3Σ)

State 2 (1Π)

State 1 (³Σ)

State 2 (¹Π)