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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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Dichlorosilylene; silicon dichloride; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Cl2Si/c1-3-2 | BUMGIEFFCMBQDG-UHFFFAOYSA-N | Cl[Si]Cl | silicon dichloride |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-163.07 | 4.20 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
-163.20 | 4.20 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
281.61 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
12.53 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
51.27 | 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 | 522 | VEEL5 | ||||||
2 | A1 | 201 | VEEL5 | ||||||
3 | B2 | 509 | 1979HUB/HER |
A | B | C | reference | comment |
---|---|---|---|---|
0.49304 | 0.09415 | 0.07894 | 1989Tan/Tak:2102 |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
1307440 | amu3Å6 | 5.98673115168E-114 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rSiCl | 2.076 | 1 | 2 | 1995Kuchitsu(II/23) | ||||
aClSiCl | 104.2 | 2 | 1 | 3 | 1995Kuchitsu(II/23) |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.0000 | 0.0000 | 0.0000 |
Cl2 | 1.6381 | 1.2753 | 0.0000 |
Cl3 | -1.6381 | 1.2753 | 0.0000 |
Si1 | Cl2 | Cl3 | |
---|---|---|---|
Si1 | 2.0760 | 2.0760 | |
Cl2 | 2.0760 | 3.2762 | |
Cl3 | 2.0760 | 3.2762 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
Cl2 | Si1 | Cl3 | 104.197 |
Bond descriptions
Bond Type | Count |
---|---|
Si-Cl | 2 |
Atom 1 | Atom 2 |
---|---|
Si1 | Cl2 |
Si1 | Cl3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.350 | 10.350 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
0.770 | 0.130 | 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 |
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 |
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 |
1989Tan/Tak:2102 | Tanimoto, M.; Takeo, H.; Matsumura, C.; Fujitake, M.; Hirota, E. "Microwave spectroscopic detection of dichlorosilylene SiCl2 in the ground state." Journal of Chemical Physics. 91, 2102-2107 (1989) | 10.1063/1.457070 |
1995Kuchitsu(II/23) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995 | |
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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