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II.A.1. (XV.A.)

Listing of experimental data for AlO (Aluminum monoxide)

Other names
Aluminum oxide;
INChI SMILES IUPAC name
InChI=1/Al.O [Al]=O
State Conformation
2Σ 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
Hfg(298.15K) enthalpy of formation 66.90 8.00 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 66.99 8.00 kJ mol-1 JANAF
Entropy (298.15K) entropy 218.38 0.08 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.79   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 30.82   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 979 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
979.4852 7.0121 -0.00206 0.6413856 0.0057796 487.9756 2007Iri:389

vibrational zero-point energy: 489.7 cm-1
Calculated vibrational frequencies for AlO (Aluminum monoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.64139   2007Iri:389

Calculated rotational constants for AlO (Aluminum monoxide).

Product of moments of inertia moments of inertia
26.28314amu Å2   4.364487E-39gm cm2

Geometric Data
picture of Aluminum 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
rAlO 1.618   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.6179

Atom - Atom Distances bond lengths
Distances in Å
  Al1 O2
Al1   1.6179
O2 1.6179  

Calculated geometries for AlO (Aluminum monoxide).

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

Connectivity
Atom 1 Atom 2
Al1 O2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ
5406.7 2 Gurvich

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.460 0.060     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.600 0.010 2002Rie/Tsc:231

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for AlO (Aluminum monoxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for AlO (Aluminum monoxide).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
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
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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