CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-132.00	3.50	kJ mol^-1	2002Man:123
Hfg(0K)	-120.10	3.50	kJ mol^-1	2002Man:123
Entropy (298.15K)	305.96		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.33		kJ mol^-1	TRC
Heat Capacity (298.15K)	77.32		J K^-1 mol^-1	TRC
Barrier to Internal Rotation	45.3		kJ mol^-1	1975Miz/Shi:2085	V1=1866.7, V2=-1110.9, V3=1917.5 cm^-1

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	A_g	2957		Shim
2	A_g	1445		Shim
3	A_g	1304		Shim
4	A_g	1052		Shim
5	A_g	754		Shim
6	A_g	300		Shim
7	A_u	3005		Shim
8	A_u	1123		Shim
9	A_u	773		Shim
10	A_u	123		Shim
11	B_g	3005		Shim
12	B_g	1264		Shim
13	B_g	989		Shim
14	B_u	2983		Shim
15	B_u	1461		Shim
16	B_u	1232		Shim
17	B_u	728		Shim
18	B_u	222		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.531		1	2			1998Kuc	ra
rCCl	1.790		1	3			1998Kuc	ra
rCH	1.112		1	5			1998Kuc	ra
aCCCl	109		1	2	4		1998Kuc
aHCC	113.2		2	1	5		1998Kuc

Bond Type	Count
H-C	4
C-C	1
C-Cl	2

Atom 1	Atom 2
C1	C2
C1	Cl3
C1	H5
C1	H6
C2	Cl4
C2	H7
C2	H8

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	¹A_g	C_2h	True							C_2h	0	3
1	2	¹A	C₂	False							C₂	1	3

squib	reference	DOI
1975Miz/Shi:2085	S Mizushima, T Shimanouchi, I Harada, Y Abe, H takeuchi, "Infrared and Raman Spectra of 1,2-Dichloroethane and its Deuterium Compound in the Gaseous, Liquid, and Solid States" Can. J. Phys. 53, 1975, 2085.	10.1139/p75-259
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
2002Man:123	JA Manion "Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons" J. Phys. Chem. Ref. Data 31(1), 123-172, 2002	10.1063/1.1420703
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

Experimental data for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)