CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-132.50	3.50	kJ mol^-1	TRC
Hfg(0K)	-119.80	3.50	kJ mol^-1	TRC
Entropy (298.15K)	305.17		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	15.44		kJ mol^-1	TRC
Heat Capacity (298.15K)	76.32		J K^-1 mol^-1	TRC

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'	3015		1972Dur/Slo:3591					CH stretch
2	A'	3001							CH₃ a-str
3	A'	2946							CH₃ s-stretch
4	A'	1438
5	A'	1381
6	A'	1280
7	A'	1091
8	A'	982
9	A'	650							CCl₂ s-str
10	A'	405							CCl₂ wag
11	A'	276							CCl₂ scissors
12	A"	2995							CH₃ a-str
13	A"	1435
14	A"	1220
15	A"	1058
16	A"	704							CCl₂ a-str
17	A"	319							CCl₂ twist
18	A"	274							CH₃ torsion

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.090		1	3			1976Hellwege(II/7)	!assumed
rCCl	1.766		1	4			1976Hellwege(II/7)
rCC	1.540		1	2			1976Hellwege(II/7)
aHCH	110.2		6	2	7		1976Hellwege(II/7)	!assumed
aHCC	111.3		1	2	6		1976Hellwege(II/7)	!assumed
aClCCl	112		4	1	5		1976Hellwege(II/7)
aCCCl	111		2	1	4		1976Hellwege(II/7)
dClCCH	118.4826		3	1	2	4	1976Hellwege(II/7)	Cl to H on same C, from symmetry
dHCCH	120.1005		6	2	1	7	1976Hellwege(II/7)	asymmetric Hs, from HF/6-31G*

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.5325	0.0000
C2	-1.4864	0.9353	0.0000
H3	0.6478	1.4091	0.0000
Cl4	0.4081	-0.3922	1.4482
Cl5	0.4081	-0.3922	-1.4482
H6	-2.1342	0.0587	0.0000
H7	-1.7353	1.5304	0.8786
H8	-1.7353	1.5304	-0.8786

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5400	1.0900	1.7660	1.7660	2.1861	2.1861	2.1861
C2	1.5400		2.1861	2.7292	2.7292	1.0900	1.0900	1.0900
H3	1.0900	2.1861		2.3236	2.3236	3.0924	2.5428	2.5428
Cl4	1.7660	2.7292	2.3236		2.8963	2.9603	2.9352	3.7020
Cl5	1.7660	2.7292	2.3236	2.8963		2.9603	3.7020	2.9352
H6	2.1861	1.0900	3.0924	2.9603	2.9603		1.7599	1.7599
H7	2.1861	1.0900	2.5428	2.9352	3.7020	1.7599		1.7572
H8	2.1861	1.0900	2.5428	3.7020	2.9352	1.7599	1.7572

	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
C1	C2	H6	111.300	C1	C2	H7	111.300
C1	C2	H8	111.300	C2	C1	H3	111.300
C2	C1	Cl4	111.100	C2	C1	Cl5	111.100
H3	C1	Cl4	106.485	H3	C1	Cl5	106.485
Cl4	C1	Cl5	110.176	H6	C2	H7	107.661
H6	C2	H8	107.661	H7	C2	H8	107.423

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^'	C_s	True				2.060	NSRDS-NBS10	DT	C_s	2	3

squib	reference	DOI
1972Dur/Slo:3591	JR Durig, AE SLoan, JD Witt "Vibrational Analysis and Barrier to Internal Rotation of 1,1-Dichloroethane and 1,1-Dichloroethane-d4" J. Phys. Chem.1972 76, 24, 3591-3597	10.1021/j100668a016
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1997Sug/Kat:487	M Sugie, M Kato, C Matsumura, H Takeo "Microwave spectra and molecular structures of 1,2-dichloroethane, 1,1-dichloroethane and 1,1,1-trichloroethane" J. Mol. Struct. 413, 487-494, 1997	10.1016/S0022-2860(97)00166-X
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
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
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

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

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Experimental data for CH3CHCl2 (Ethane, 1,1-dichloro-)

Experimental data for CH₃CHCl₂ (Ethane, 1,1-dichloro-)