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Experimental data for SiH3+ (Silyl cation)

22 02 02 11 45
Other names
Silyl radical; silyl;
INChI INChIKey SMILES IUPAC name
InChI=1S/H3Si/h1H3 OLRJXMHANKMLTD-UHFFFAOYSA-N [SiH3]
State Conformation
2A1 C3V
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 200.50 2.50 kJ mol-1 1991Set/Fen:1658
Hfg(0K) enthalpy of formation 206.00 2.50 kJ mol-1 1991Set/Fen:1658
Entropy (298.15K) entropy 217.30 4.00 J K-1 mol-1 1991Set/Fen:1658
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.44   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 40.43   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 2136   VEEL5      
2 A1 728   VEEL5      
3 E 2185   VEEL5      
4 E 922   1998Gup/Pra:1607      

vibrational zero-point energy: 4539.2 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiH3+ (Silyl cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  4.76315   1986Yam/Hir:923

Calculated rotational constants for SiH3+ (Silyl cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Silyl cation

Point Group C3v


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
rSiH 1.468   1 2 1986Yam/Hir:923
aHSiH 110.5 2 1 3 1986Yam/Hir:923
aXSiH 108.42 255 1 2 1986Yam/Hir:923 from symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.0819
H2 0.0000 1.3928 -0.3820
H3 1.2062 -0.6964 -0.3820
H4 -1.2062 -0.6964 -0.3820

Atom - Atom Distances bond lengths
Distances in Å
  Si1 H2 H3 H4
Si1   1.46801.46801.4680
H2 1.4680   2.41242.4124
H3 1.46802.4124   2.4124
H4 1.46802.41242.4124  

Calculated geometries for SiH3+ (Silyl cation).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 Si1 H3 110.502 H2 Si1 H4 110.502
H3 Si1 H4 110.502

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-Si 3

Connectivity
Atom 1 Atom 2
Si1 H2
Si1 H3
Si1 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.135 0.005 8.740 0.010 webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.406 0.014 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 2A1 C3v True           C3v 1 1
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 SiH3+ (Silyl cation).
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 2A1 C3v True       C3v 1 1

Calculated electric quadrupole moments for SiH3+ (Silyl cation).

References
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squib reference DOI
1986Yam/Hir:923 C Yamada, E Hirota "Detection of the Silyl Radical SiH3 by Infrared Diode-Laser Spectroscopy" Phys. Rev. Lett. 56(9), 923, 1986 10.1103/PhysRevLett.56.923
1991Set/Fen:1658 JA Seetula, Y Feng, D Gutman, PW Seakins, MJ Pilling, "Kinetic and Thermochemical Study of the SiH3 + HBr = SiH4 + Br and SiH3 + HI = SiH4 + I Equilibria" J. Phys. Chem. 1991, 95, 1658-1664 10.1021/j100157a030
1998Gup/Pra:1607 Gupte, Prasad, Ground State Geometries and Vibrational Spectra of Small Hyrdogenated Silicon Clusters Using Nonorthogonal Tight-binding Molecular Dynamics, Inter. J. of Mod. Phys. B, Vol. 12, #15, pgs. 1607-1622 10.1142/S0217979298000880
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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