CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/Mg.H2O/h;1H2/q+1;/p-1	UNYOJUYSNFGNDV-UHFFFAOYSA-M	[Mg]O
InChI=1S/Mg.H2O/h;1H2/q+1;/p-1	UNYOJUYSNFGNDV-UHFFFAOYSA-M	[OH-].[Mg+]

Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-94.45	33.00	kJ mol^-1	1989OPE/TEW9152	Entropy and HH from Gurvich.
Hfg(0K)	-92.00	33.00	kJ mol^-1	1989OPE/TEW9152	Entropy and HH from Gurvich.
Entropy (298.15K)	232.62	8.40	J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.12		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	42.99		J K^-1 mol^-1	webbook	Entropy and HH from Gurvich. Cp from 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
2	Σ	750		VEEL5
3	Π	188		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rMgO	1.767		1	2			1999App/And:10919	re structure
rOH	0.940		1	3			1992Bar/And:225	re
aHOMg	180		2	1	3		1999App/And:10919	quasilinear

Atom	x (Å)	y (Å)	z (Å)
O1	0.0000	0.0000	0.0000
Mg2	0.0000	0.0000	1.7670
H3	0.0000	0.0000	-0.9400

	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	²A^'	C_s	True							C_∞v	1	1

squib	reference	DOI
1989OPE/TEW9152	Operti, L; Tews, EC; MacMahon, TJ; Freiser, BS, Thermochemical properties of Gas-Phase MgOH and MgO determined by FTMS. JACS 111, 9152, 1989	10.1021/ja00208a002
1992Bar/And:225	Barclay, W.L.; Anderson, M.A.; Ziurys, L.M. "The millimeter-wave spectrum of the MgOH radical." Chemical Physics Letters. 196, 225-232 (1992)	10.1016/0009-2614(92)85959-E
1999App/And:10919	AJ Apponi, MA Anderson, LM Ziurys "High resolution spectroscopy of MgOH (X 2Sigma+) in its v2 mode: Further evidence for quasilinearity" J. Chem. Phys. 111, 10919, 1999	10.1063/1.480455
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

	O1	Mg2	H3
O1		1.7670	0.9400
Mg2	1.7670		2.7070
H3	0.9400	2.7070

Bond Type	Count
H-O	1
O-Mg	1

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Experimental data for MgOH (magnesium hydroxide)