CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	123.59	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	232.59	J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	34.80	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	459	462	2002Mel/Cox:8271

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSCa	2.318	0.000	1	2			2002Mel/Cox:8271

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.0000	0.0000	0.0000
S2	0.0000	0.0000	2.3177

	Ca1	S2
Ca1		2.3177
S2	2.3177

	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							C_∞v	1	1
2	1	¹Σ	C_∞v	True							C_∞v	1	1

squib	reference	DOI
2002Mel/Cox:8271	TC Melville, JA Coxon "High-resolution laser spectroscopy of CaS: Deperturbation analysis of the A(1)Sigma(+)-X-1 Sigma(+) transition" J. Phys. Chem. A 106(36) 8271-8275, 2002	10.1021/jp014299z
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CaS (Calcium sulfide)