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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 | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/3ClH.Ga/h3*1H;/q;;;+3/p-3 | UPWPDUACHOATKO-UHFFFAOYSA-K | Cl[Ga](Cl)Cl |
| State | Conformation |
|---|---|
| 1A1' | D3H |
| 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' | 382 | 1984Sjo/Kla:457 | ||||||
| 2 | A2" | 143 | 1984Sjo/Kla:457 | ||||||
| 3 | E' | 464 | 1984Sjo/Kla:457 | ||||||
| 4 | E' | 131 | 1984Sjo/Kla:457 | ||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group D3h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rClGa | 2.180 | 0.003 | 1 | 2 | 1995Kuchitsu(II/23) | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 0.0000 | 0.0000 | 0.0000 |
| Cl2 | 0.0000 | 2.1803 | 0.0000 |
| Cl3 | 1.8256 | -1.0540 | 0.0000 |
| Cl4 | -1.8256 | -1.0540 | 0.0000 |
| Ga1 | Cl2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| Ga1 | 2.1803 | 2.1080 | 2.1080 | |
| Cl2 | 2.1803 | 3.7140 | 3.7140 | |
| Cl3 | 2.1080 | 3.7140 | 3.6512 | |
| Cl4 | 2.1080 | 3.7140 | 3.6512 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | Ga1 | Cl3 | 120.000 | Cl2 | Ga1 | Cl4 | 120.000 | |
| Cl3 | Ga1 | Cl4 | 120.000 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Cl-Ga | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Ga1 | Cl2 |
| Ga1 | Cl3 |
| Ga1 | Cl4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1' |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 11.520 | 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' | D3h | True | D3h | 0 | 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' | D3h | True | D3h | 0 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1984Sjo/Kla:457 | CE Sjogren, P Klaeboe, E Rytter "High temperature infrared spectra of dimeric and monomeric AlBr3, AlI3 and GaCl3 in the vapour phase" Spectrochimica Acta Vol. 40A No. 5 457-465, 1984 | 10.1016/0584-8539(84)80078-1 |
| 1995Kuchitsu(II/23) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995 | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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