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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	-323.350486
Energy at 298.15K	-323.348758
HF Energy	-323.350486
Nuclear repulsion energy	26.473582

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.504
C2	0.000	0.000	-1.175

	Si1	C2
Si1		1.6791
C2	1.6791

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.293
2	C	-0.293

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

using model chemistry: HSEh1PBE/STO-3G

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	-323.305382
Energy at 298.15K	-323.303676
HF Energy	-323.305382
Nuclear repulsion energy	28.047788

<r²>	21.386
(<r²>)^1/2	4.624

	Si1	C2
Si1		1.5848
C2	1.5848

<r²>	19.721
(<r²>)^1/2	4.441

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)