CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	38.01	10.00	kJ mol^-1	Gurvich
Hfg(0K)	39.13	10.00	kJ mol^-1	Gurvich
Entropy (298.15K)	219.72		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	8.95		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	32.45		J K^-1 mol^-1	Gurvich

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	723	732	1979HUB/HER				omexe=4.8

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOCa	1.822		1	2			1979HUB/HER	re

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.0000	0.0000	0.0000
O2	0.0000	0.0000	1.8221

	Ca1	O2
Ca1		1.8221
O2	1.8221

	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

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹Σ
8094	6	Gurvich
8433	2	Gurvich
10500	3	Gurvich
11555.5	1	Gurvich
25500	6	Gurvich
25991	2	Gurvich

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
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
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
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CaO (Calcium monoxide)