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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	-327.284776
Energy at 298.15K	-327.283020
HF Energy	-327.284776
Nuclear repulsion energy	25.243085

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.528
C2	0.000	0.000	-1.233

	Si1	C2
Si1		1.7609
C2	1.7609

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.329
2	C	-0.329

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

using model chemistry: M06-2X/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	-327.238898
Energy at 298.15K	-327.237170
HF Energy	-327.238898
Nuclear repulsion energy	26.434171

<r²>	25.154
(<r²>)^1/2	5.015

	Si1	C2
Si1		1.6816
C2	1.6816

<r²>	23.506
(<r²>)^1/2	4.848

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

using model chemistry: M06-2X/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)