CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-81.87	0.60	kJ mol^-1	Gurvich
Hfg(0K)	-73.94	0.60	kJ mol^-1	Gurvich
Entropy (298.15K)	234.39		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.42		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	40.74		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	2966		1957Dic/Mil:445	17.6	0.7	1957Dic/Mil:445		CH₃ s-stretch
2	A₁	1355		1957Dic/Mil:445	6.8	0.5	1957Dic/Mil:445		CH₃ s-deform
3	A₁	732		1957Dic/Mil:445	23.2	0.2	1957Dic/Mil:445		CCl stretch
4	E	3042		1957Dic/Mil:445	9.7	0.6	1957Dic/Mil:445		CH₃ d-stretch
5	E	1455		1957Dic/Mil:445	12.3	0.6	1957Dic/Mil:445		CH₃ d-deform
6	E	1015		1957Dic/Mil:445	4.0	0.0	1957Dic/Mil:445		CH₃ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCCl	1.785	0.001	1	2			1973Dun/McK:232
rCH	1.090	0.002	1	3			1973Dun/McK:232
aHCCl	108.16	0.25	2	1	3		1973Dun/McK:232	by symmetry
aHCH	110.75	0.25	3	1	4		1973Dun/McK:232

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.1282
Cl2	0.0000	0.0000	0.6572
H3	0.0000	1.0357	-1.4679
H4	0.8969	-0.5179	-1.4679
H5	-0.8969	-0.5179	-1.4679

	C1	Cl2	H3	H4	H5
C1		1.7854	1.0900	1.0900	1.0900
Cl2	1.7854		2.3641	2.3641	2.3641
H3	1.0900	2.3641		1.7939	1.7939
H4	1.0900	2.3641	1.7939		1.7939
H5	1.0900	2.3641	1.7939	1.7939

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	H3	108.160	Cl2	C1	H4	108.160
Cl2	C1	H5	108.160	H3	C1	H4	110.750
H3	C1	H5	110.750	H4	C1	H5	110.750

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				1.870	NSRDS-NBS10	MW	C_3v	1	1

Vibrational Quantum numbers	Dip total	Squib	Comment
ν6=1	1.897	1974Hel/Hel(II/6)	MW ± 0.004 D
0	1.892	1974Hel/Hel(II/6)	MW ±0.001 D
ν3=1	1.923	1974Hel/Hel(II/6)	MW ± 0.002 D

squib	reference	DOI
1957Dic/Mil:445	AD Dickson, IM Mills, B Crawford Jr "Vibrational Intensities VIII. CH3 and CD3 Chloride, Bromide, and Iodide" J. Chem. Phys. 27(2), 445, 1957	10.1063/1.1743744
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1973Dun/McK:232	JL Duncan, DC McKean, PD Mallinson, RD McCulloch " Infrared Spectra of CHD2Cl and CHD2CCH and the geometries of Methyl Chloride and Propyne" J. Mol. Spec. 46, 232-239, 1973	10.1016/0022-2852(73)90039-8
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
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
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
C-Cl	1
H-C	3

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Experimental data for CH3Cl+ (Methyl chloride cation)

Experimental data for CH₃Cl⁺ (Methyl chloride cation)