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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g⁺
3	1	yes	D*H	³Σ_g^-

	hartrees
Energy at 0K	-75.737346
Energy at 298.15K	-75.734319
HF Energy	-75.387991
Nuclear repulsion energy	15.010531

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.634
C2	0.000	0.000	-0.634

	C1	C2
C1		1.2688
C2	1.2688

	hartrees
Energy at 0K	-75.737346
Energy at 298.15K	-75.734319
HF Energy	-75.387991
Nuclear repulsion energy	15.010531

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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

States and conformations

State 1 (¹Σ_g⁺)

State 2 (³Π_u)

State 3 (³Σ_g^-)

	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	-75.739652
Energy at 298.15K	-75.736622
HF Energy	-75.482105
Nuclear repulsion energy	14.203102

	C1	C2
C1		1.3409
C2	1.3409

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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

States and conformations

State 1 (1Σg+)

State 2 (3Πu)

State 3 (3Σg-)

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

State 1 (¹Σ_g⁺)

State 2 (³Π_u)

State 3 (³Σ_g^-)