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Experimental data for ZnO (zinc monoxide)

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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
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
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      

vibrational zero-point energy: 360.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for ZnO (zinc monoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for ZnO (zinc monoxide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of zinc monoxide

Point Group C∞v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for ZnO (zinc monoxide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-Zn 1

Connectivity
Atom 1 Atom 2
Zn1 O2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ

Electron Affinity (eV)
Electron Affinity unc. reference
2.088 0.010 2002Rie/Tsc:231
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for ZnO (zinc monoxide).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for ZnO (zinc monoxide).

References
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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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