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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 |
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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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