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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	-2114.639228
Energy at 298.15K
HF Energy	-2114.639228
Nuclear repulsion energy	56.556326

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.284
C2	0.000	0.000	-1.513

	Ge1	C2
Ge1		1.7965
C2	1.7965

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.385
2	C	-0.385

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-2114.590812
Energy at 298.15K	-2114.589608
HF Energy	-2114.590812
Nuclear repulsion energy	59.383884

<r²>	31.163
(<r²>)^1/2	5.582

	Ge1	C2
Ge1		1.7109
C2	1.7109

<r²>	29.213
(<r²>)^1/2	5.405

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)