National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for Li2O (dilithium oxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
  0.46550 0.46550
Rotational Constants from 2001Bel/Bre:2871
Calculated rotational constants for Li2O (dilithium oxide).

Point Group D∞h

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rLiO 1.606 1 2 2001Bel/Bre:2871
aOLiO 180 2 1 3
picture of dilithium 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 2

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.0000
Li2 0.0000 0.0000 1.6060
Li3 0.0000 0.0000 -1.6060

Atom - Atom Distances (Å)

  O1 Li2 Li3

Calculated geometries for Li2O (dilithium oxide).
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squib reference DOI
2001Bel/Bre:2871 D Bellert, WH Breckenridge, "A spectroscopic determination of the bond length of the LiOLi molecule: Strong ionic bonding" J. Chem. Phys. 114(7), 2871, 2001 10.1063/1.1349424

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