CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-95.00	0.30	kJ mol^-1	Gurvich
Hfg(0K)	-88.15	0.30	kJ mol^-1	Gurvich
Entropy (298.15K)	270.36		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.85		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	50.95		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	2999		Shim					CH₂ s-stretch
2	A₁	1467		Shim					CH₂ sciss
3	A₁	717		Shim					CCl₂ s-str
4	A₁	282		Shim					CCl₂ scissors
5	A₂	1153		Shim					CH₂ twist
6	B₁	3040		Shim					CH₂ a-stretch
7	B₁	898		Shim					CH₂ rock
8	B₂	1268		Shim					CH₂ wag
9	B₂	758		Shim					CCl₂ a-str

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCCl	1.767	0.002	1	4			1998Kuc	rs
rCH	1.085	0.002	1	2			1998Kuc	rs
aClCCl	112.2	0.1	4	1	5		1998Kuc	rs
aHCH	112.1	0.2	2	1	3		1998Kuc	rs
aHCCl	108.14865	0.2	2	1	4			derived from other angles

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.7690
H2	-0.9000	0.0000	1.3749
H3	0.9000	0.0000	1.3749
Cl4	0.0000	1.4666	-0.2166
Cl5	0.0000	-1.4666	-0.2166

	C1	H2	H3	Cl4	Cl5
C1		1.0850	1.0850	1.7670	1.7670
H2	1.0850		1.8001	2.3439	2.3439
H3	1.0850	1.8001		2.3439	2.3439
Cl4	1.7670	2.3439	2.3439		2.9333
Cl5	1.7670	2.3439	2.3439	2.9333

	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
H2	C1	H3	112.100	H2	C1	Cl4	108.149
H2	C1	Cl5	108.149	H3	C1	Cl4	108.149
H3	C1	Cl5	108.149	Cl4	C1	Cl5	112.200

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				1.620	1952Mye/Gwi:1420-1427	MW μ₀ ±0.02 D	C_2v	1	2

squib	reference	DOI
1952Mye/Gwi:1420-1427	RJ Myers, WD Gwinn "The Microwave Spectra, Structure, Dipole Moment, and Chlorine Nuclear Quadrupole Coupling Constants of Methylene Chloride" J. Chem. Phys. 20, 1420 (1952)	10.1063/1.1700773
1989Tul/Niv:355	Tullini, F.; Nivellini, G.D.; Carlotti, M. "The Far-Infrared Spectrum of Methylene Chloride." Journal of Molecular Spectroscopy. 138, 355-374 (1989)	10.1016/0022-2852(89)90004-0
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
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-Cl	2
H-C	2

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Experimental data for CH2Cl2 (Methylene chloride)

Experimental data for CH₂Cl₂ (Methylene chloride)