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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	-327.240237
Energy at 298.15K	-327.238504
HF Energy	-327.240237
Nuclear repulsion energy	25.985924

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.513
C2	0.000	0.000	-1.197

	Si1	C2
Si1		1.7106
C2	1.7106

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.211
2	C	-0.211

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

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

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	-327.192144
Energy at 298.15K	-327.190428
HF Energy	-327.192144
Nuclear repulsion energy	27.165823

<r²>	24.227
(<r²>)^1/2	4.922

	Si1	C2
Si1		1.6363
C2	1.6363

<r²>	22.708
(<r²>)^1/2	4.765

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

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)