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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	-327.404196
Energy at 298.15K	-327.402463
HF Energy	-327.404196
Nuclear repulsion energy	26.004223

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

	Si1	C2
Si1		1.7094
C2	1.7094

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.202
2	C	-0.202

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

using model chemistry: B1B95/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	-327.362248
Energy at 298.15K	-327.360533
HF Energy	-327.362248
Nuclear repulsion energy	27.182277

<r²>	24.162
(<r²>)^1/2	4.915

	Si1	C2
Si1		1.6353
C2	1.6353

<r²>	22.631
(<r²>)^1/2	4.757

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

using model chemistry: B1B95/cc-pV(T+d)Z

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)