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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	-327.413416
Energy at 298.15K	-327.411680
HF Energy	-327.413416
Nuclear repulsion energy	25.848612

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.516
C2	0.000	0.000	-1.204

	Si1	C2
Si1		1.7197
C2	1.7197

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.295
2	C	-0.295

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-327.369610
Energy at 298.15K	-327.367890
HF Energy	-327.369610
Nuclear repulsion energy	26.999555

<r²>	24.536
(<r²>)^1/2	4.953

	Si1	C2
Si1		1.6464
C2	1.6464

<r²>	23.022
(<r²>)^1/2	4.798

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)