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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	-2114.520062
Energy at 298.15K
HF Energy	-2114.520062
Nuclear repulsion energy	55.751562

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.288
C2	0.000	0.000	-1.535

	Ge1	C2
Ge1		1.8224
C2	1.8224

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.337
2	C	-0.337

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2114.481323
Energy at 298.15K	-2114.480110
HF Energy	-2114.481323
Nuclear repulsion energy	58.719941

<r²>	31.729
(<r²>)^1/2	5.633

	Ge1	C2
Ge1		1.7303
C2	1.7303

<r²>	29.633
(<r²>)^1/2	5.444

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)