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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g⁺
2	1	yes	D*H	³Π_u

	hartrees
Energy at 0K	-75.899562
Energy at 298.15K	-75.896535
HF Energy	-75.899562
Nuclear repulsion energy	15.118624

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.629
C2	0.000	0.000	-0.629

	C1	C2
C1		1.2588
C2	1.2588

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.000
2	C	0.000

All results from a given calculation for C₂ (Carbon diatomic)

using model chemistry: BLYP/6-311G*

States and conformations

State 1 (¹Σ_g⁺)

State 2 (³Π_u)

	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	-75.924311
Energy at 298.15K	-75.921282
HF Energy	-75.924311
Nuclear repulsion energy	14.464576

<r²>	11.680
(<r²>)^1/2	3.418

	C1	C2
C1		1.3170
C2	1.3170

<r²>	12.551
(<r²>)^1/2	3.543

All results from a given calculation for C2 (Carbon diatomic)

using model chemistry: BLYP/6-311G*

States and conformations

State 1 (1Σg+)

State 2 (3Πu)

All results from a given calculation for C₂ (Carbon diatomic)

State 1 (¹Σ_g⁺)

State 2 (³Π_u)