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Experimental data for LiO (lithium oxide)

22 02 02 11 45
Other names
Lithium oxide;
INChI INChIKey SMILES IUPAC name
InChI=1S/Li.O QTJOIXXDCCFVFV-UHFFFAOYSA-N [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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 799 815 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: 399.5 cm-1 (from fundamental vibrations)
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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2Σ C∞v True       6.843 1972Fre/Kle:1467   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 LiO (lithium oxide).
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 2Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for LiO (lithium oxide).

References
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squib reference DOI
1972Fre/Kle:1467 SM Freund, W Klemperer, RP Mariella, E Herbst "RADIO-FREQUENCY SPECTRUM OF X 2II STATE OF LI-7-O-16" J. Chem. Phys. 56(4) 1467, 1972 10.1063/1.1677391
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
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) 10.18434/T4D303

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