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

	hartrees
Energy at 0K	-2112.157754
Energy at 298.15K
HF Energy	-2112.157754
Nuclear repulsion energy	56.822280

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.282
C2	0.000	0.000	-1.506

	Ge1	C2
Ge1		1.7881
C2	1.7881

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.254
2	C	-0.254

All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: LSDA/6-311G**

States and conformations

State 1 (³Π)

State 2 (¹Σ)

	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	-2112.127926
Energy at 298.15K	-2112.126727
HF Energy	-2112.127926
Nuclear repulsion energy	59.859398

<r²>	30.857
(<r²>)^1/2	5.555

	Ge1	C2
Ge1		1.6973
C2	1.6973

<r²>	28.839
(<r²>)^1/2	5.370

All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: LSDA/6-311G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)