| |
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/Cl2Ge/c1-3-2 | QHGIKMVOLGCZIP-UHFFFAOYSA-N | Cl[Ge]Cl |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Entropy (298.15K) ![]() |
295.83 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
13.28 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
53.78 | 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 | 409 | webbook | ||||||
| 2 | A1 | 160 | webbook | ||||||
| 3 | B2 | 352 | webbook | ||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rClGe | 2.186 | 0.005 | 1 | 2 | Gurvich | |||
| aClGeCl | 100.4 | 0.5 | 2 | 1 | 3 | Gurvich | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.0000 | 0.0000 | 0.7208 |
| Cl2 | 0.0000 | 1.6795 | -0.6784 |
| Cl3 | 0.0000 | -1.6795 | -0.6784 |
| Ge1 | Cl2 | Cl3 | |
|---|---|---|---|
| Ge1 | 2.1860 | 2.1860 | |
| Cl2 | 2.1860 | 3.3589 | |
| Cl3 | 2.1860 | 3.3589 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| Cl2 | Ge1 | Cl3 | 100.400 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Cl-Ge | 2 |
| Atom 1 | Atom 2 |
|---|---|
| Ge1 | Cl2 |
| Ge1 | Cl3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.200 | 0.050 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| 2.559 | 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 |
|---|---|---|
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |