CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/2Li.O	XZIUWXMPQBQHMC-UHFFFAOYSA-N	[Li]O[Li]	lithium oxide
InChI=1/2Li.O/rLi2O/c1-3-2	XZIUWXMPQBQHMC-GBJCHMORNA-N	[Li]O[Li]	lithium oxide

Property	Value	units	Reference
Hfg(298.15K)	-166.94	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	229.11	J K^-1 mol^-1	webbook

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	Σ_g	779		webbook
2	Σ_u	964		webbook
3	Π_u	112		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rLiO	1.606	0.008	1	2			2001Bel/Bre:2871
aOLiO	180		2	1	3

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

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹Σ_g	D_∞h	True							D_∞h	0	1

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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for Li2O (dilithium oxide)

Experimental data for Li₂O (dilithium oxide)