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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	-327.404538
Energy at 298.15K	-327.402804
HF Energy	-327.404538
Nuclear repulsion energy	25.894486

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.515
C2	0.000	0.000	-1.202

	Si1	C2
Si1		1.7166
C2	1.7166

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.259
2	C	-0.259

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

using model chemistry: B1B95/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	-327.361006
Energy at 298.15K	-327.359290
HF Energy	-327.361006
Nuclear repulsion energy	27.095900

<r²>	24.383
(<r²>)^1/2	4.938

	Si1	C2
Si1		1.6405
C2	1.6405

<r²>	22.812
(<r²>)^1/2	4.776

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)