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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	-327.410437
Energy at 298.15K	-327.408704
HF Energy	-327.410437
Nuclear repulsion energy	25.981871

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.513
C2	0.000	0.000	-1.198

	Si1	C2
Si1		1.7108
C2	1.7108

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.592
2	C	-0.592

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

using model chemistry: B1B95/aug-cc-pVQZ

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	-327.367275
Energy at 298.15K	-327.365559
HF Energy	-327.367275
Nuclear repulsion energy	27.189145

<r²>	24.273
(<r²>)^1/2	4.927

	Si1	C2
Si1		1.6349
C2	1.6349

<r²>	22.707
(<r²>)^1/2	4.765

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

using model chemistry: B1B95/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)