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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	-2114.558981
Energy at 298.15K
HF Energy	-2114.558981
Nuclear repulsion energy	56.568989

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.284
C2	0.000	0.000	-1.512

	Ge1	C2
Ge1		1.7961
C2	1.7961

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.300
2	C	-0.300

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

using model chemistry: PBE1PBE/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2114.510048
Energy at 298.15K	-2114.508845
HF Energy	-2114.510048
Nuclear repulsion energy	59.419035

<r²>	31.049
(<r²>)^1/2	5.572

	Ge1	C2
Ge1		1.7099
C2	1.7099

<r²>	29.122
(<r²>)^1/2	5.397

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)