CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-36.40	0.50	kJ mol^-1	Gurvich
Hfg(0K)	-21.00	0.50	kJ mol^-1	Gurvich
Entropy (298.15K)	245.91		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.61		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	42.45		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	2935		Shim					CH₃ s-stretch
2	A₁	1306		Shim					CH₃ s-deform
3	A₁	611		Shim					CBr stretch
4	E	3056		Shim					CH₃ d-stretch
5	E	1443		Shim					CH₃ d-deform
6	E	955		Shim					CH₃ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCBr	1.934	0.000	1	2			1998Kuc	re
rCH	1.082	0.001	1	3			1998Kuc	re
aHCH	111.157	0.05	3	1	4		1998Kuc	equilibrium
aHCBr	107.72	0	2	1	3		1998Kuc	from HCH

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.5159
Br2	0.0000	0.0000	0.4181
H3	0.0000	1.0309	-1.8455
H4	0.8928	-0.5155	-1.8455
H5	-0.8928	-0.5155	-1.8455

	C1	Br2	H3	H4	H5
C1		1.9340	1.0823	1.0823	1.0823
Br2	1.9340		2.4873	2.4873	2.4873
H3	1.0823	2.4873		1.7856	1.7856
H4	1.0823	2.4873	1.7856		1.7856
H5	1.0823	2.4873	1.7856	1.7856

	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	H3	107.728	Br2	C1	H4	107.728
Br2	C1	H5	107.728	H3	C1	H4	111.157
H3	C1	H5	111.157	H4	C1	H5	111.157

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			1.810	1.810	1984Gra/Gub		C_3v	1	1

squib	reference	DOI
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1981Gra:394	G Graner " The methyl bromide molecule: A critical consideration of perturbations in spectra" J. Mol. Spec. 90, 394-438, (1981)	10.1016/0022-2852(81)90136-3
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39

Bond Type	Count
C-Br	1
H-C	3

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Experimental data for CH3Br (methyl bromide)

Experimental data for CH₃Br (methyl bromide)