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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-9.305142
Energy at 298.15K	-9.303398
HF Energy	-9.305142
Nuclear repulsion energy	4.861879

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.522
C2	0.000	0.000	-1.219

	Si1	C2
Si1		1.7415
C2	1.7415

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.109
2	C	-0.109

All results from a given calculation for SiC (silicon monocarbide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

State 1 (³Σ)

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	-9.258617
Energy at 298.15K	-9.256892
HF Energy	-9.258617
Nuclear repulsion energy	5.077601

<r²>	18.354
(<r²>)^1/2	4.284

	Si1	C2
Si1		1.6675
C2	1.6675

<r²>	17.249
(<r²>)^1/2	4.153

All results from a given calculation for SiC (silicon monocarbide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)