CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	10.00	15.00	kJ mol^-1	Gurvich
Hfg(0K)	31.00	15.00	kJ mol^-1	Gurvich
Entropy (298.15K)	293.43		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	12.63		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	54.58		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	3009		webbook					CH₂ s-stretch
2	A₁	1382		webbook					CH₂ sciss
3	A₁	588		webbook					CBr₂ s-str
4	A₁	169		webbook					CBr₂ sciss
5	A₂	1095		webbook					CH₂ twist
6	B₁	3073		webbook					CH₂ a-stretch
7	B₁	812		webbook					CH₂ rock
8	B₂	1195		webbook					CH₂ wag
9	B₂	653		webbook					CBr₂ a-str

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.079	0.010	1	2			1971Cha/Mil:1539-1550	!assumed
rCBr	1.925	0.002	1	4			1971Cha/Mil:1539-1550	rs value
aHCH	110.9	0.8	2	1	3		1971Cha/Mil:1539-1550	rs value
aBrCBr	112.9	0.2	4	1	5		1971Cha/Mil:1539-1550	rs value
aHCBr	108.3	0.8	2	1	4		1971Cha/Mil:1539-1550	from aHCH and aBrCBr

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.9391
H2	-0.8887	0.0000	1.5510
H3	0.8887	0.0000	1.5510
Br4	0.0000	1.6043	-0.1248
Br5	0.0000	-1.6043	-0.1248

	C1	H2	H3	Br4	Br5
C1		1.0790	1.0790	1.9250	1.9250
H2	1.0790		1.7774	2.4843	2.4843
H3	1.0790	1.7774		2.4843	2.4843
Br4	1.9250	2.4843	2.4843		3.2086
Br5	1.9250	2.4843	2.4843	3.2086

	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	H3	110.900	H2	C1	Br4	108.266
H2	C1	Br5	108.266	H3	C1	Br4	108.266
H3	C1	Br5	108.266	Br4	C1	Br5	112.900

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_2v	True				1.430	NSRDS-NBS10	DT	C_2v	1	2

squib	reference	DOI
1971Cha/Mil:1539-1550	D Chadwick DJ Millen "Microwave spectrum of dibromomethane. Part 1.—Molecular structure" Trans. Faraday Soc. , 1971, 67, 1539-1550	10.1039/TF9716701539
1985Dav/Ger:269	RW Davis, MCL Gerry "The Microwave spectrum, centrifugal distortion constants, harmonic force field, and Structure of dibromomethane" J. Mol. Spec. 109, 269-282 (1985)	10.1016/0022-2852(85)90313-3
1990Mil:8533	KJ Miller "Additivity Methods in Molecular Polarizability" J. Am. Chem. Soc. 1990, 112, 8533-8542	10.1021/ja00179a044
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	2
C-Br	2

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Experimental data for CH2Br2 (dibromomethane)

Experimental data for CH₂Br₂ (dibromomethane)