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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	-327.413414
Energy at 298.15K	-327.411678
HF Energy	-327.413414
Nuclear repulsion energy	25.844901

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.511
C2	0.000	0.000	-1.191

	Si1	C2
Si1		1.7018
C2	1.7018

	hartrees
Energy at 0K	-327.369609
Energy at 298.15K	-327.367889
HF Energy	-327.369609
Nuclear repulsion energy	27.001097

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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
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	Si1	C2
Si1		1.6425
C2	1.6425

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

	x	y	z	Total
	0.000	0.000	2.241	2.241
CHELPG
AIM
ESP

<r²>	23.021
(<r²>)^1/2	4.798

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)