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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 |
|---|
| Zinc oxide; zinc(II) oxide; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/O.Zn | XLOMVQKBTHCTTD-UHFFFAOYSA-N | [Zn]=O | zinc(II) oxide |
| State | Conformation |
|---|---|
| 1Σ | C*V |
| 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 | Σ | 720 | 2001Mor/Klo:313 | ||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| O-Zn | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Zn1 | O2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1Σ |
| Electron Affinity | unc. | reference |
|---|---|---|
| 2.088 | 0.010 | 2002Rie/Tsc:231 |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1Σ | C∞v | True | C∞v | 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 | 1Σ | C∞v | True | C∞v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 2001Mor/Klo:313 | VD Moravec, SA Klopcic, B Chatterjee, CC Jarrold "The electronic structure of ZnO and ZnF determined by anion photoelectron spectroscopy" Chem. Phys. Lett. 341 (2001) 313-318 | 10.1016/S0009-2614(01)00465-1 |
| 2002Rie/Tsc:231 | JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 | 10.1021/cr990044u |
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