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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 |
|---|
| Trichlorostibine; Antimonous chloride; Antimony(III) trichloride; Stibine, trichloro-; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3 | Cl[Sb](Cl)Cl |
| State | Conformation |
|---|---|
| 1A1 | C3V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1 | 380 | 1992Kon/Bye:589-593 | sym stretch | |||||
| 2 | A1 | 153 | sym. deform. | ||||||
| 3 | E | 352 | deg. stretch | ||||||
| 4 | E | 122 | deg. bend | ||||||
| A | B | C | reference | comment |
|---|
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 | |||||
| rSbCl | 2.333 | 1 | 2 | 1988Sak/Miy:4452-4453 | ||||
| aClSbCl | 97.2 | 0.9 | 2 | 1 | 3 | 1988Sak/Miy:4452-4453 | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Sb1 | 0.0000 | 0.0000 | 0.5830 |
| Cl2 | 0.0000 | 2.0207 | -0.5830 |
| Cl3 | 1.7500 | -1.0104 | -0.5830 |
| Cl4 | -1.7500 | -1.0104 | -0.5830 |
| Sb1 | Cl2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| Sb1 | 2.3330 | 2.3330 | 2.3330 | |
| Cl2 | 2.3330 | 3.5000 | 3.5000 | |
| Cl3 | 2.3330 | 3.5000 | 3.5000 | |
| Cl4 | 2.3330 | 3.5000 | 3.5000 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | Sb1 | Cl3 | 97.200 | Cl2 | Sb1 | Cl4 | 97.200 | |
| Cl3 | Sb1 | Cl4 | 97.200 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Cl-Sb | 3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 11.000 | 0.100 | 10.730 | 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 | 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 | 1A1 | C3v | True | C3v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1988Sak/Miy:4452-4453 | Y Sakai, E Miyoshi "Theoretical study of geometries and dipole moments of AsX3 and SbX3 (X=F, Cl, Br, and I) molecules" J. Chem. Phys. 89, 4452 (1988) | 10.1063/1.454783 |
| 1992Kon/Bye:589-593 | AV Kondyurin, NK Byelousova, SL Byelousova, AT Kozulin "Influence of the Non-Diagonal Part of the Potential Energy Matrix in the SbC13 Molecule on the Results of Calculating the Force Constants of Intermolecular Interaction" J. RAMAN SPECT., 23, 589-593 (1992) | 10.1002/jrs.1250231103 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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