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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	-2113.103614
Energy at 298.15K
HF Energy	-2113.103614
Nuclear repulsion energy	56.347632

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.285
C2	0.000	0.000	-1.518

	Ge1	C2
Ge1		1.8031
C2	1.8031

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.129
2	C	-0.129

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-2113.060094
Energy at 298.15K	-2113.058884
HF Energy	-2113.060094
Nuclear repulsion energy	59.053501

<r²>	31.012
(<r²>)^1/2	5.569

	Ge1	C2
Ge1		1.7205
C2	1.7205

<r²>	29.115
(<r²>)^1/2	5.396

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)