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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	-2114.927918
Energy at 298.15K
HF Energy	-2114.927918
Nuclear repulsion energy	55.995674

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.286
C2	0.000	0.000	-1.528

	Ge1	C2
Ge1		1.8145
C2	1.8145

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.336
2	C	-0.336

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

using model chemistry: B3LYP/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	-2114.882700
Energy at 298.15K	-2114.881486
HF Energy	-2114.882700
Nuclear repulsion energy	58.755709

<r²>	31.617
(<r²>)^1/2	5.623

	Ge1	C2
Ge1		1.7292
C2	1.7292

<r²>	29.651
(<r²>)^1/2	5.445

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)