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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	-325.531749
Energy at 298.15K	-325.530015
HF Energy	-325.531749
Nuclear repulsion energy	25.827740

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.516
C2	0.000	0.000	-1.205

	Si1	C2
Si1		1.7211
C2	1.7211

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.290
2	C	-0.290

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

using model chemistry: PBE1PBE/3-21G*

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	-325.485377
Energy at 298.15K	-325.483663
HF Energy	-325.485377
Nuclear repulsion energy	27.046820

<r²>	24.412
(<r²>)^1/2	4.941

	Si1	C2
Si1		1.6435
C2	1.6435

<r²>	22.844
(<r²>)^1/2	4.780

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)