CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	120.00	15.00	kJ mol^-1	Gurvich
Hfg(0K)	150.00	15.00	kJ mol^-1	Gurvich
Entropy (298.15K)	358.06		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	20.36		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	90.96		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	A₁	267		webbook					sym stretch
2	E	122		webbook					deg. deform
3	T₂	672		webbook					deg. stretch
4	T₂	182		webbook					deg. deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCBr	1.942	0.002	1	2			1995Kuchitsu(II/23)	rg value
aBrCBr	109.4712		2	1	3			symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
Br2	1.1212	1.1212	1.1212
Br3	-1.1212	-1.1212	1.1212
Br4	-1.1212	1.1212	-1.1212
Br5	1.1212	-1.1212	-1.1212

	C1	Br2	Br3	Br4	Br5
C1		1.9420	1.9420	1.9420	1.9420
Br2	1.9420		3.1713	3.1713	3.1713
Br3	1.9420	3.1713		3.1713	3.1713
Br4	1.9420	3.1713	3.1713		3.1713
Br5	1.9420	3.1713	3.1713	3.1713

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Br3	109.471	Br2	C1	Br4	109.471
Br2	C1	Br5	109.471	Br3	C1	Br4	109.471
Br3	C1	Br5	109.471	Br4	C1	Br5	109.471

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	¹A₁	T_d	True	0.000	0.000	0.000	0.000		symmetry	T_d	0	0

squib	reference	DOI
1995Kuchitsu(II/23)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995
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 CBr4 (Carbon tetrabromide)

Experimental data for CBr₄ (Carbon tetrabromide)