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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	-327.387298
Energy at 298.15K	-327.385564
HF Energy	-327.387298
Nuclear repulsion energy	25.924831

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

	Si1	C2
Si1		1.7146
C2	1.7146

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.317
2	C	-0.317

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

using model chemistry: mPW1PW91/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	-327.337933
Energy at 298.15K	-327.336217
HF Energy	-327.337933
Nuclear repulsion energy	27.092337

<r²>	24.345
(<r²>)^1/2	4.934

	Si1	C2
Si1		1.6407
C2	1.6407

<r²>	22.829
(<r²>)^1/2	4.778

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)