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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	-327.419045
Energy at 298.15K	-327.417310
HF Energy	-327.419045
Nuclear repulsion energy	25.937454

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.514
C2	0.000	0.000	-1.200

	Si1	C2
Si1		1.7138
C2	1.7138

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.282
2	C	-0.282

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

using model chemistry: B3LYP/cc-pVQZ

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	-327.375518
Energy at 298.15K	-327.373799
HF Energy	-327.375518
Nuclear repulsion energy	27.094381

<r²>	24.386
(<r²>)^1/2	4.938

	Si1	C2
Si1		1.6406
C2	1.6406

<r²>	22.883
(<r²>)^1/2	4.784

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)