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Experimental data for SiCl2 (Dichlorosilylene)

22 02 02 11 45
Other names
Dichlorosilylene; silicon dichloride;
INChI INChIKey SMILES IUPAC name
InChI=1S/Cl2Si/c1-3-2 BUMGIEFFCMBQDG-UHFFFAOYSA-N Cl[Si]Cl silicon dichloride
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 -163.07 4.20 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -163.20 4.20 kJ mol-1 Gurvich
Entropy (298.15K) entropy 281.61   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.53   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 51.27   J K-1 mol-1 Gurvich
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 522   VEEL5      
2 A1 201   VEEL5      
3 B2 509   1979HUB/HER      

vibrational zero-point energy: 615.8 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiCl2 (Dichlorosilylene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.49304 0.09415 0.07894 1989Tan/Tak:2102

Calculated rotational constants for SiCl2 (Dichlorosilylene).
Product of moments of inertia moments of inertia
1307440amu3Å6   5.98673115168E-114gm3 cm6
Geometric Data
picture of Dichlorosilylene

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
rSiCl 2.076   1 2 1995Kuchitsu(II/23)
aClSiCl 104.2 2 1 3 1995Kuchitsu(II/23)

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.0000
Cl2 1.6381 1.2753 0.0000
Cl3 -1.6381 1.2753 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Si1 Cl2 Cl3
Si1   2.07602.0760
Cl2 2.0760   3.2762
Cl3 2.07603.2762  

Calculated geometries for SiCl2 (Dichlorosilylene).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Cl2 Si1 Cl3 104.197

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Si1 Cl2
Si1 Cl3
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
10.350   10.350   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.770 0.130 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           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 SiCl2 (Dichlorosilylene).
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 SiCl2 (Dichlorosilylene).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
1989Tan/Tak:2102 Tanimoto, M.; Takeo, H.; Matsumura, C.; Fujitake, M.; Hirota, E. "Microwave spectroscopic detection of dichlorosilylene SiCl2 in the ground state." Journal of Chemical Physics. 91, 2102-2107 (1989) 10.1063/1.457070
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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