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Experimental data for HSiCl (Chlorosilylene)

22 02 02 11 45
Other names
Silylene, chloro-;
INChI INChIKey SMILES IUPAC name
InChI=1S/ClHSi/c1-2/h2H DESGIDRJCLIWRS-UHFFFAOYSA-N [SiH]Cl
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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 A' 1969 2002 webbook       fund
2 A' 807 810 2001Hos/Ndi:5485-5491       eq
3 A' 523 525        

vibrational zero-point energy: 1648.9 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HSiCl (Chlorosilylene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
7.58660 0.24628 0.23830 1997Har/Clo:9461-9473

Calculated rotational constants for HSiCl (Chlorosilylene).
Product of moments of inertia moments of inertia
10759.43amu3Å6   4.92671228033789E-116gm3 cm6
Geometric Data
picture of Chlorosilylene

Point Group Cs


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 2.067 0.003 1 2 2001Hos/Ndi:5485-5491 re
rSiH 1.525 0.005 1 3 2001Hos/Ndi:5485-5491 re
aHSiCl 96.9 0.5 2 1 3 2001Hos/Ndi:5485-5491

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0473 1.0924 0.0000
Cl2 0.0473 -0.9746 0.0000
H3 -1.4666 1.2756 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Si1 Cl2 H3
Si1   2.06701.5250
Cl2 2.0670   2.7121
H3 1.52502.7121  

Calculated geometries for HSiCl (Chlorosilylene).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
Cl2 Si1 H3 96.900

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Si1 Cl2
Si1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
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 1A' Cs True           Cs 2 3
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 HSiCl (Chlorosilylene).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for HSiCl (Chlorosilylene).

References
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squib reference DOI
1997Har/Clo:9461-9473 WW Harper, DJ Clouthier "Reinvestigation of the HSiCl electronic spectrum: Experimental reevaluation of the geometry, rotational constants, and vibrational frequencies" J. Chem. Phys. 106, 9461 (1997) 10.1063/1.473849
2001Hos/Ndi:5485-5491 DA Hostutler, N Ndiege, DJ Clouthier "Emission spectroscopy, harmonic vibrational frequencies, and improved ground state structures of jet-cooled monochloro- and monobromosilylene „HSiCl and HBSir"J. Chem. Phys. 115, 5485 (201) 10.1063/1.1397795
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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