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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	-327.346708
Energy at 298.15K	-327.344950
HF Energy	-327.346708
Nuclear repulsion energy	25.054347

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.532
C2	0.000	0.000	-1.242

	Si1	C2
Si1		1.7742
C2	1.7742

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Si	0.312
2	C	-0.312

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

using model chemistry: B3LYP/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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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	-327.304331
Energy at 298.15K	-327.302599
HF Energy	-327.304331
Nuclear repulsion energy	26.337878

<r²>	25.322
(<r²>)^1/2	5.032

	Si1	C2
Si1		1.6877
C2	1.6877

<r²>	23.556
(<r²>)^1/2	4.853

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

using model chemistry: B3LYP/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)