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Experimental data for SiH2- (silicon dihydride anion)

22 02 02 11 45
Other names
Silylene; Silylene radical;
INChI INChIKey SMILES IUPAC name
InChI=1S/H2Si/h1H2 XMIJDTGORVPYLW-UHFFFAOYSA-N [SiH2]
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 273.33 5.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 275.00 5.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 207.48   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.02   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 34.97   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 1996   VEEL5      
2 A1 999   VEEL5      
3 B2 1993   1979HUB/HER      

vibrational zero-point energy: 2493.9 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiH2- (silicon dihydride anion).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
8.09898 7.02363 3.70257 1999Hir/Ish:4254

Calculated rotational constants for SiH2- (silicon dihydride anion).
Product of moments of inertia moments of inertia
22.74544amu3Å6   1.04150730732903E-118gm3 cm6
Geometric Data
picture of silicon dihydride anion

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
aHSiH 92 2 1 3 1998Gup/Pra:1607
rSiH 1.514   1 2 1998Gup/Pra:1607

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 -1.5141
H3 0.0000 1.5132 0.0528

Atom - Atom Distances bond lengths
Distances in Å
  Si1 H2 H3
Si1   1.51411.5141
H2 1.5141   2.1783
H3 1.51412.1783  

Calculated geometries for SiH2- (silicon dihydride anion).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 Si1 H3 92.000

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Si1 H2
Si1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
7340 3 webbook 3B1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.920 0.070     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.123 0.022 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
2 1 3B1 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 SiH2- (silicon dihydride anion).
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
2 1 3B1 C2v True       C2v 1 2

Calculated electric quadrupole moments for SiH2- (silicon dihydride anion).

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
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
1999Hir/Ish:4254 Hirota, E.; Ishikawa, H. "The vibrational spectrum and molecular constants of silicon dihydride SiH2 in the ground electronic state." Journal of Chemical Physics. 110, 4254-4257 (1999) 10.1063/1.478308
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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