CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	22.00	3.00	kJ mol^-1	2002Man:123
Hfg(0K)		3.00	kJ mol^-1	2002Man:123
Entropy (298.15K)	264.02		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.82		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	53.68		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	A'	3121		1966Herzberg
2	A'	3086		1966Herzberg
3	A'	3030		1966Herzberg
4	A'	1608		1966Herzberg
5	A'	1368		1966Herzberg
6	A'	1279		1966Herzberg
7	A'	1030		1966Herzberg
8	A'	720		1966Herzberg
9	A'	395		1966Herzberg
10	A"	941		1966Herzberg
11	A"	896		1966Herzberg
12	A"	620		1966Herzberg

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.332		1	2			1966Herzberg
rCCl	1.726		1	3			1966Herzberg
rCH	1.090		1	4			1966Herzberg	on CHCl end
rCH	1.079		2	5			1966Herzberg	on CH2 end
aCCCl	122.3		2	1	3		1966Herzberg
aHCC	123.8		2	1	4		1966Herzberg	H on CHCl end
aHCC	119.5		1	2	6		1966Herzberg	H trans to Cl
aHCC	121		1	2	5		1966Herzberg	H cis to Cl

Atom	y (Å)	z (Å)
C1	0.0000	1.3320
C2	0.0000	0.0000
Cl3	1.4589	2.2543
H4	-0.9058	1.9384
H5	0.9249	-0.5557
H6	-0.9391	-0.5313

	C1	C2	Cl3	H4	H5	H6
C1		1.3320	1.7260	1.0900	2.1021	2.0866
C2	1.3320		2.6852	2.1395	1.0790	1.0790
Cl3	1.7260	2.6852		2.3857	2.8603	3.6756
H4	1.0900	2.1395	2.3857		3.0938	2.4699
H5	2.1021	1.0790	2.8603	3.0938		1.8642
H6	2.0866	1.0790	3.6756	2.4699	1.8642

	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	H5	121.000	C1	C2	H6	119.500
C2	C1	Cl3	122.300	C2	C1	H4	123.800
Cl3	C1	H4	113.900	H5	C2	H6	119.500

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	1.420			1.450	NSRDS-NBS10	MW (μ_a) DT (μ_t)	C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
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
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
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=C	1
C-Cl	1
H-C	3

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Experimental data for C2H3Cl (Ethene, chloro-)

Experimental data for C₂H₃Cl (Ethene, chloro-)