CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-384.93	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	314.75	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
2	Σ_u	330		1987Vaj/Har:1171-1174
3	Π_u	72		1987Vaj/Har:1171-1174				bend ν₂ and ν₃ switched

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCaBr	2.616	0.016	1	2			1987Vaj/Har:1171-1174
aBrCaBr	180		2	1	3		1987Vaj/Har:1171-1174

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.0000	0.0000	0.0000
Br2	0.0000	0.0000	2.6160
Br3	0.0000	0.0000	-2.6160

	Ca1	Br2	Br3
Ca1		2.6160	2.6160
Br2	2.6160		5.2320
Br3	2.6160	5.2320

	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

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_G	D_∞h	True							D_∞h	0	1

squib	reference	DOI
1987Vaj/Har:1171-1174	E Vajda, M Hargittai, I Hargittai, J Tremmel, J Brunvoll "Electron Diffraction Reinvestigation of the Molecular Structure of Calcium Dihalides" Inorg, Chem. 1987, 26, 1171-1174	10.1021/ic00254a038
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CaBr2 (Calcium dibromide)

Experimental data for CaBr₂ (Calcium dibromide)