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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	-327.361147
Energy at 298.15K	-327.359393
HF Energy	-327.361147
Nuclear repulsion energy	25.143326

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.530
C2	0.000	0.000	-1.238

	Si1	C2
Si1		1.7679
C2	1.7679

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.455
2	C	-0.455

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

using model chemistry: B3LYP/SDD

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-327.318699
Energy at 298.15K	-327.316970
HF Energy	-327.318699
Nuclear repulsion energy	26.411000

<r²>	25.393
(<r²>)^1/2	5.039

	Si1	C2
Si1		1.6830
C2	1.6830

<r²>	23.642
(<r²>)^1/2	4.862

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

using model chemistry: B3LYP/SDD

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)