CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-229.00	5.00	kJ mol^-1	1996Gur/Ber:1211
Hfg(0K)	-227.13	5.00	kJ mol^-1	1996Gur/Ber:1211
Entropy (298.15K)	214.38	1.20	J K^-1 mol^-1	1996Gur/Ber:1211
Integrated Heat Capacity (0 to 298.15K)	11.34	0.15	kJ mol^-1	1996Gur/Ber:1211
Heat Capacity (298.15K)	46.03	0.50	J K^-1 mol^-1	1996Gur/Ber:1211

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	3688		1996Gur/Ber:1211					OH stretch
2	Σ	871		1996Gur/Ber:1211					LiO stretch
3	Π	257		1996Gur/Ber:1211					LiOH bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rLiO	1.582		1	2			1994McN/Tac:313	r0=1.5936
rOH	0.969		1	3			1994McN/Tac:313	r0=0.9217
aHOLi	180		2	1	3		1994McN/Tac:313

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.0000	0.0000
Li2	0.0000	0.0000	-1.5816
H3	0.0000	0.0000	0.9691

	O1	Li2	H3
O1		1.5816	0.9691
Li2	1.5816		2.5507
H3	0.9691	2.5507

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	C_∞v	True				4.755	NISTtriatomic	MW μ₀ ± 0.002 D	C_∞v	1	1

Vibrational Quantum numbers	Dip total	Squib
00⁰0	4.755	NISTTriatomic
01¹0	4.899	NISTTriatomic
02⁰0	5.031
03¹0	5.133
00⁰1	4.851

squib	reference	DOI
1994McN/Tac:313	McNaughton, D.; Tack, L.M.; Kleibomer, B.; Godfrey, P.D. "Rotational Spectrum and Bending Potential of LiOH: A Semirigid Bender Analysis." Structural Chemistry. 5, 313-319 (1994)	10.1007/BF02281222
1996Gur/Ber:1211	Gurvich LV, Bergman GA, Gorokhov LN, et al."Thermodynamic properties of alkali metal hydroxides .1. Lithium and sodium hydroxides"J PHYS CHEM REF DATA 25 (4): 1211-1276 JUL-AUG 1996	10.1063/1.555982
NISTtriatomic	NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html)	10.18434/T4DW2S

Bond Type	Count
H-O	1
Li-O	1

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Experimental data for LiOH (lithium hydroxide)