return to home page

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

Listing of experimental data for LiO (lithium oxide)

Other names
Lithium oxide;
INChI SMILES IUPAC name
InChI=1/Li.O [Li][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 84.10 20.90 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation 84.12 20.90 kJ mol-1 JANAF
Entropy (298.15K) entropy 210.96   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.94   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 32.21   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 815 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
814.62 7.78 1.212829 1.789898E-02 405.5526 2007Iri:389

vibrational zero-point energy: 407.3 cm-1
Calculated vibrational frequencies for LiO (lithium oxide).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/LiO.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.21283   2007Iri:389

Calculated rotational constants for LiO (lithium oxide).

Product of moments of inertia moments of inertia
13.89943amu Å2   2.30809E-39gm cm2

Geometric Data
picture of lithium oxide

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
rLiO 1.688   1 2 1989Yam/Fuj:137 re value

Cartesians
Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.0000
Li2 0.0000 0.0000 1.6882

Atom - Atom Distances bond lengths
Distances in Å
  O1 Li2
O1   1.6882
Li2 1.6882  

Calculated geometries for LiO (lithium oxide).

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

Connectivity
Atom 1 Atom 2
O1 Li2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ
112 2 1979HUB/HER

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

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
6.843 1972Fre/Her:1467  

Calculated electric dipole moments for LiO (lithium oxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for LiO (lithium oxide).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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  
1989Yam/Fuj:137 Yamada, C.; Fujitake, M.; Hirota, E. "The microwave spectrum of the LiO radical." Journal of Chemical Physics. 91, 137-141 (1989) 10.1063/1.457500
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
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)  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext