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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	-327.178049
Energy at 298.15K	-327.176305
HF Energy	-327.178049
Nuclear repulsion energy	25.428432

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.524
C2	0.000	0.000	-1.224

	Si1	C2
Si1		1.7481
C2	1.7481

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.190
2	C	-0.190

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

using model chemistry: PBEPBE/cc-pVDZ

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	-327.141934
Energy at 298.15K	-327.140212
HF Energy	-327.141934
Nuclear repulsion energy	26.653043

<r²>	24.721
(<r²>)^1/2	4.972

	Si1	C2
Si1		1.6678
C2	1.6678

<r²>	23.111
(<r²>)^1/2	4.807

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)