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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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Silylene; Silylene radical; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/H2Si/h1H2 | XMIJDTGORVPYLW-UHFFFAOYSA-N | [SiH2] |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
273.33 | 5.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
275.00 | 5.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
207.48 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.02 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
34.97 | 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 | 1996 | VEEL5 | ||||||
2 | A1 | 999 | VEEL5 | ||||||
3 | B2 | 1993 | 1979HUB/HER |
A | B | C | reference | comment |
---|---|---|---|---|
8.09898 | 7.02363 | 3.70257 | 1999Hir/Ish:4254 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
22.74544 | amu3Å6 | 1.04150730732903E-118 | gm3 cm6 |
Point Group C2v
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 |
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 |
Si1 | H2 | H3 | |
---|---|---|---|
Si1 | 1.5141 | 1.5141 | |
H2 | 1.5141 | 2.1783 | |
H3 | 1.5141 | 2.1783 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
H2 | Si1 | H3 | 92.000 |
Bond descriptions
Bond Type | Count |
---|---|
H-Si | 2 |
Atom 1 | Atom 2 |
---|---|
Si1 | H2 |
Si1 | H3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 | |
7340 | 3 | webbook | 3B1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
8.920 | 0.070 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
1.123 | 0.022 | webbook |
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 |
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 |
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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