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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 | |
| Other names |
|---|
| Silyl radical; silyl; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/H3Si/h1H3 | OLRJXMHANKMLTD-UHFFFAOYSA-N | [SiH3] |
| State | Conformation |
|---|---|
| 2A1 | C3V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
200.50 | 2.50 | kJ mol-1 | 1991Set/Fen:1658 | |
Hfg(0K) ![]() |
206.00 | 2.50 | kJ mol-1 | 1991Set/Fen:1658 | |
Entropy (298.15K) ![]() |
217.30 | 4.00 | J K-1 mol-1 | 1991Set/Fen:1658 | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.44 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
40.43 | J K-1 mol-1 | Gurvich |
| 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 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 4.76315 | 1986Yam/Hir:923 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C3v
| 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 | ||
| 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 |
| Si1 | H2 | H3 | H4 | |
|---|---|---|---|---|
| Si1 | 1.4680 | 1.4680 | 1.4680 | |
| H2 | 1.4680 | 2.4124 | 2.4124 | |
| H3 | 1.4680 | 2.4124 | 2.4124 | |
| H4 | 1.4680 | 2.4124 | 2.4124 |
Experimental Bond Angles (degrees) from cartesians
| 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
| Bond Type | Count |
|---|---|
| H-Si | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Si1 | H2 |
| Si1 | H3 |
| Si1 | H4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 8.135 | 0.005 | 8.740 | 0.010 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| 1.406 | 0.014 | webbook |
| 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 | ||||||
| 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 | |||||
| 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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