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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	-327.189123
Energy at 298.15K	-327.187382
HF Energy	-327.189123
Nuclear repulsion energy	25.637274

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.520
C2	0.000	0.000	-1.214

	Si1	C2
Si1		1.7338
C2	1.7338

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.319
2	C	-0.319

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

using model chemistry: PBEPBE/6-311G*

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	-327.154685
Energy at 298.15K	-327.152964
HF Energy	-327.154685
Nuclear repulsion energy	26.861965

<r²>	24.629
(<r²>)^1/2	4.963

	Si1	C2
Si1		1.6548
C2	1.6548

<r²>	23.051
(<r²>)^1/2	4.801

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

using model chemistry: PBEPBE/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)