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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	-327.157696
Energy at 298.15K	-327.155952
HF Energy	-327.157696
Nuclear repulsion energy	25.572317

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.521
C2	0.000	0.000	-1.217

	Si1	C2
Si1		1.7382
C2	1.7382

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.179
2	C	-0.179

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

using model chemistry: PBEPBE/6-31G*

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	-327.123407
Energy at 298.15K	-327.121685
HF Energy	-327.123407
Nuclear repulsion energy	26.809178

<r²>	24.543
(<r²>)^1/2	4.954

	Si1	C2
Si1		1.6580
C2	1.6580

<r²>	22.939
(<r²>)^1/2	4.789

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

using model chemistry: PBEPBE/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)