CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	55.10	4.90	kJ mol^-1	2008Shu/Zha:10533-10538
Hfg(0K)	81.00	4.90	kJ mol^-1	2008Shu/Zha:10533-10538
Entropy (298.15K)	330.67		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.10		kJ mol^-1	2008Shu/Zha:10533-10538
Heat Capacity (298.15K)	70.99		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	3042		webbook					CH stretch
2	A₁	541		webbook					CBr₃ s-str
3	A₁	222		webbook					CBr₃ s-deform
4	E	1149		webbook					CH₂ bend
5	E	669		webbook					CBr₃ d-stretch
6	E	155		webbook					CBr₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCBr	1.924	0.005	1	3			1987Kuchitsu(II/15)	rg
rCH	1.110	0.050	1	2			1987Kuchitsu(II/15)
aBrCBr	111.7	0.4	3	1	4		1987Kuchitsu(II/15)
aHCBr	107.2	0.4	2	1	3		1987Kuchitsu(II/15)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.5235
H2	0.0000	0.0000	1.6335
Br3	0.0000	1.8380	-0.0455
Br4	1.5917	-0.9190	-0.0455
Br5	-1.5917	-0.9190	-0.0455

	C1	H2	Br3	Br4	Br5
C1		1.1100	1.9240	1.9240	1.9240
H2	1.1100		2.4894	2.4894	2.4894
Br3	1.9240	2.4894		3.1834	3.1834
Br4	1.9240	2.4894	3.1834		3.1834
Br5	1.9240	2.4894	3.1834	3.1834

	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
H2	C1	Br3	107.200	H2	C1	Br4	107.200
H2	C1	Br5	107.200	Br3	C1	Br4	111.644
Br3	C1	Br5	111.644	Br4	C1	Br5	111.644

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	C_3v	True				0.990	NSRDS-NBS10	DT	C_3v	1	1

squib	reference	DOI
1952Wil/Cox:1524	Q Williams, JT Cox, W Gordy "MOLECULAR STRUCTURE OF BROMOFORM" J. Chem. Phys. 20(10) 1524-1525, 1952	10.1063/1.1700208
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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
2008Shu/Zha:10533-10538	NS Shuman, LY Zhao, M Boles, T Baer, B Sztaray "Heats of Formation of HCCl3, HCCl2Br, HCClBr2, HCBr3, and Their Fragment Ions Studied by Threshold Photoelectron Photoion Coincidence" J. Phys. Chem. A 2008, 112, 10533–10538	10.1021/jp8056459
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	1
C-Br	3

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Experimental data for CHBr3 (bromoform)

Experimental data for CHBr₃ (bromoform)