CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-112.30	0.75	kJ mol^-1	TRC
Hfg(0K)	-97.70	0.75	kJ mol^-1	TRC
Entropy (298.15K)	275.89		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.26		kJ mol^-1	TRC
Heat Capacity (298.15K)	65.64		J K^-1 mol^-1	TRC
Barrier to Internal Rotation	15.4		kJ mol^-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'	2967		Shim
2	A'	2946		Shim
3	A'	2881		Shim
4	A'	1463		Shim
5	A'	1448		Shim
6	A'	1385		Shim
7	A'	1289		Shim
8	A'	1081		Shim
9	A'	974		Shim
10	A'	677		Shim
11	A'	336		Shim
12	A"	3014		Shim
13	A"	2986		Shim
14	A"	1448		Shim
15	A"	1251		Shim
16	A"	974		Shim
17	A"	786		Shim
18	A"	251		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.510		1	2			1998Kuc
rCCl	1.789		2	6			1998Kuc
rCH	1.086		2	7			1998Kuc	next to Cl
rCH	1.090		1	3			1998Kuc	symmetric H
rCH	1.089		1	4			1998Kuc
aCCCl	111.02		1	2	6		1998Kuc
aHCC	110.53		2	1	4		1998Kuc	asymetric H on CH3
aHCH	108.26		4	1	5		1998Kuc	asymetric Hs on CH3
aHCC	109.3		2	1	3		1998Kuc	symmetric H on CH3
aHCC	111.81		1	2	7		1998Kuc	H on CH2Cl
aHCH	108.99		7	2	8		1998Kuc	CH2Cl end

Atom	x (Å)	y (Å)	z (Å)
C1	1.5949	-0.3563	-0.0000
C2	0.4757	0.6568	-0.0004
H3	2.5527	0.1648	0.0000
H4	1.5351	-0.9919	-0.8828
H5	1.5347	-0.9917	0.8828
Cl6	-1.1206	-0.1505	-0.0005
H7	0.5089	1.2945	-0.8790
H8	0.4949	1.2796	0.8893

	C1	C2	H3	H4	H5	Cl6	H7	H8
C1		1.5096	1.0904	1.0894	1.0894	2.7232	2.1627	2.1627
C2	1.5096		2.1345	2.1492	2.1492	1.7888	1.0862	1.0862
H3	1.0904	2.1345		1.7756	1.7757	3.6868	2.4952	2.5037
H4	1.0894	2.1492	1.7756		1.7656	2.9222	2.5062	3.0630
H5	1.0894	2.1492	1.7757	1.7656		2.9221	3.0632	2.4981
Cl6	2.7232	1.7888	3.6868	2.9222	2.9221		2.3484	2.3338
H7	2.1627	1.0862	2.4952	2.5062	3.0632	2.3484		1.7685
H8	2.1627	1.0862	2.5037	3.0630	2.4981	2.3338	1.7685

	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	Cl6	111.020	C1	C2	H7	111.810
C1	C2	H8	111.810	C2	C1	H3	109.300
C2	C1	H4	110.530	C2	C1	H5	110.530
H3	C1	H4	109.090	H3	C1	H5	109.098
H4	C1	H5	108.260	Cl6	C2	H7	106.990
Cl6	C2	H8	105.937	H7	C2	H8	108.990

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	1.745			2.050	NSRDS-NBS10	MW (μ_a) DT (μ_t)	C_s	2	3

squib	reference	DOI
1962Sch/Jac:1245	RH Schwendeman, GD Jacobs "MOLECULAR STRUCTURE OF ETHYL CHLORIDE" J. Chem. Phys. 36(5) 1245, 1962	10.1063/1.1732721
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
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
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

Bond Type	Count
H-C	5
C-C	1
C-Cl	1

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Experimental data for CH3CH2Cl (Ethyl chloride)

Experimental data for CH₃CH₂Cl (Ethyl chloride)