return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for SiC2 (Silicon dicarbide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C2Si/c1-2-3-1 [Si]1C#C1
State Conformation
1A1 C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 615.05   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 236.73   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 1746 1757 1991But/Roh:1-8      
2 A1 841 844 1991But/Roh:1-8      
3 B2 196   1991But/Roh:1-8      

vibrational zero-point energy: 1391.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiC2 (Silicon dicarbide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.75575 0.43905 0.34847 1988Bre/Dub:399-405

Calculated rotational constants for SiC2 (Silicon dicarbide).
Product of moments of inertia moments of inertia
17833.95amu3Å6   8.16611541220781E-116gm3 cm6
Geometric Data
picture of Silicon dicarbide

Point Group C2v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.265   2 3 1988Bre/Dub:399-405
rCSi 1.836   1 2 1988Bre/Dub:399-405
aCSiC 40.29 2 1 3 1988Bre/Dub:399-405

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.7956
C2 0.0000 0.6324 -0.9282
C3 0.0000 -0.6324 -0.9282

Atom - Atom Distances bond lengths
Distances in Å
  Si1 C2 C3
Si1   1.83621.8362
C2 1.8362   1.2648
C3 1.83621.2648  

Calculated geometries for SiC2 (Silicon dicarbide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
C2 Si1 C3 40.290

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Si 2
C#C 1

Connectivity
Atom 1 Atom 2
Si1 C2
Si1 C3
C2 C3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.100 0.500     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.370 0.100 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True     2.393 2.393 1989Sue/Lov:L103-L105 MB μ0 +-0.006 D C2v 1 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for SiC2 (Silicon dicarbide).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for SiC2 (Silicon dicarbide).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
1988Bre/Dub:399-405 H Bredohl, I Dubois, H Leclercq, F Melen "Rotational Analysis of the 000-000 and 010-000 Bands of Sic2" J. MOL. SPECT. 128,399-405 (1988) 10.1016/0022-2852(88)90156-7
1989Sue/Lov:L103-L105 RD Suenram, FJ Lovas, K Matsumura "Laboratory Measurement of the 101-000 Transition and Electric Dipole Moment of SiC2" Astrophysical J. 342, L103, 1989 10.1086/185495
1991But/Roh:1-8 TJ Butenhoff, EA Rohlfing "Laser-induced fluorescence spectroscopy of jet-cooled SiC2" J. Chem. Phys. 95, 1 (1991) 10.1063/1.461476
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]


Browse
PreviousNext