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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 |
|---|
| Chlorogermane; Germanium chloride hydride; Germyl chloride; Germane, chloro-; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/ClGeH3/c1-2/h2H3 | OWKFZBJFYBIPMX-UHFFFAOYSA-N | [GeH3]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 | 2120 | webbook | ||||||
| 2 | A1 | 848 | |||||||
| 3 | A1 | 422 | |||||||
| 4 | E | 2129 | |||||||
| 5 | E | 874 | |||||||
| 6 | E | 602 | |||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.14455 | 1990Dem/Wlo:322-339 | 74Ge 35Cl B0 |
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 | |||||
| rGeCl | 2.145 | 0.000 | 1 | 2 | 1990Dem/Wlo:322-339 | re | ||
| rGeH | 1.516 | 0.001 | 1 | 3 | 1990Dem/Wlo:322-339 | re | ||
| aHGeCl | 107.107 | 0.078 | 2 | 1 | 3 | 1990Dem/Wlo:322-339 | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.0000 | 0.0000 | -0.6581 |
| Cl2 | 0.0000 | 0.0000 | 1.4866 |
| H3 | 0.0000 | 1.4485 | -1.1040 |
| H4 | 1.2545 | -0.7243 | -1.1040 |
| H5 | -1.2545 | -0.7243 | -1.1040 |
| Ge1 | Cl2 | H3 | H4 | H5 | |
|---|---|---|---|---|---|
| Ge1 | 2.1447 | 1.5156 | 1.5156 | 1.5156 | |
| Cl2 | 2.1447 | 2.9681 | 2.9681 | 2.9681 | |
| H3 | 1.5156 | 2.9681 | 2.5089 | 2.5089 | |
| H4 | 1.5156 | 2.9681 | 2.5089 | 2.5089 | |
| H5 | 1.5156 | 2.9681 | 2.5089 | 2.5089 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | Ge1 | H3 | 107.110 | Cl2 | Ge1 | H4 | 107.110 | |
| Cl2 | Ge1 | H5 | 107.110 | H3 | Ge1 | H4 | 111.726 | |
| H3 | Ge1 | H5 | 111.726 | H4 | Ge1 | H5 | 111.726 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Cl-Ge | 1 |
| H-Ge | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Ge1 | Cl2 |
| Ge1 | H3 |
| Ge1 | H4 |
| Ge1 | H5 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 11.300 | 0.020 | 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 | 2.130 | 2.130 | 1949Dai/May:136-137 | MW μ0 | 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 |
|---|---|---|
| 1990Dem/Wlo:322-339 | J Demaison, G Wlodarczak, J Burie, H Bürger "The Rotational Spectrum of Germyl Chloride: Determination and Comparison of the Substitution, Double Substitution, and Equilibrium Structures" J. MOL. SPECT. 140, 322-339 (1990) | 10.1016/0022-2852(90)90145-G |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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