CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	151.40	21.00	kJ mol^-1	1989OPE/TEW9152	entropy and HH from Gurvich
Hfg(0K)	151.00	21.00	kJ mol^-1	1989OPE/TEW9152	entropy and HH from Gurvich
Entropy (298.15K)	213.32		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	8.91		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	32.17		J K^-1 mol^-1	JANAF

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	775	785	2007Iri:389

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rMgO	1.749		1	2			1979HUB/HER	re

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.0000	0.0000	0.0000
O2	0.0000	0.0000	1.7490

	Mg1	O2
Mg1		1.7490
O2	1.7490

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Energy (cm^-1)	Degeneracy	reference	description
0	1	1979HUB/HER	¹Σ⁺
2623	6	1977IKE/WONG452
3563	2	1977IKE/WONG452

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							C_∞v	1	1

squib	reference	DOI
1977IKE/WONG452	Tatsuya Ikeda, Ning Bew Wong, David O. Harris, Robert W. Field, J. Mol. Spec. 68, 452, (1977)	10.1016/0022-2852(77)90247-8
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
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
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2007Iri:389	KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007	10.1063/1.2436891
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
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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Experimental data for MgO+ (magnesium oxide cation)

Experimental data for MgO⁺ (magnesium oxide cation)