![]() |
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 |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |