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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	-2115.064990
Energy at 298.15K
HF Energy	-2115.064990
Nuclear repulsion energy	56.443945

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	0.284
C2	0.000	0.000	-1.516

	Ge1	C2
Ge1		1.8001
C2	1.8001

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ge	0.257
2	C	-0.257

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

using model chemistry: mPW1PW91/TZVP

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	-2115.015095
Energy at 298.15K	-2115.013890
HF Energy	-2115.015095
Nuclear repulsion energy	59.347457

<r²>	31.164
(<r²>)^1/2	5.582

	Ge1	C2
Ge1		1.7120
C2	1.7120

<r²>	29.155
(<r²>)^1/2	5.400

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

using model chemistry: mPW1PW91/TZVP

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)