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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	-75.872719
Energy at 298.15K	-75.869693
HF Energy	-75.872719
Nuclear repulsion energy	15.291298

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.623
C2	0.000	0.000	-0.623

	C1	C2
C1		1.2458
C2	1.2458

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: mPW1PW91/TZVP

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	-75.912325
Energy at 298.15K	-75.909297
HF Energy	-75.912325
Nuclear repulsion energy	14.655874

<r²>	11.611
(<r²>)^1/2	3.407

	C1	C2
C1		1.2998
C2	1.2998

<r²>	12.456
(<r²>)^1/2	3.529

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

using model chemistry: mPW1PW91/TZVP

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^-)