CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-144.80	kJ mol^-1	TRC
Hfg(0K)	-124.30	kJ mol^-1	TRC
Entropy (298.15K)	306.05	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.95	kJ mol^-1	TRC
Heat Capacity (298.15K)	87.56	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'	3005		1970Kla:87
2	A'	2955		1970Kla:87
3	A'	2927		1970Kla:87
4	A'	2878		1970Kla:87
5	A'	1472		1970Kla:87
6	A'	1454		1970Kla:87
7	A'	1390		1970Kla:87
8	A'	1270		1970Kla:87
9	A'	1163		1970Kla:87
10	A'	1065		1970Kla:87
11	A'	888		1970Kla:87
12	A'	633		1970Kla:87
13	A'	418		1970Kla:87
14	A'	336		1970Kla:87
15	A'	253		1970Kla:87
16	A"	2997		1970Kla:87
17	A"	2985		1970Kla:87
18	A"	2947		1970Kla:87
19	A"	1472		1970Kla:87
20	A"	1454		1970Kla:87
21	A"	1377		1970Kla:87
22	A"	1334		1970Kla:87
23	A"	1123		1970Kla:87
24	A"	972		1970Kla:87
25	A"	936		1970Kla:87
26	A"	317		1970Kla:87
27	A"	276		1970Kla:87

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.522		2	3			1963Tob/Sch:1014
rCCl	1.798		1	2			1963Tob/Sch:1014
rCH	1.091		2	5			1963Tob/Sch:1014	on Cl carbon
rCH	1.092		3	6			1963Tob/Sch:1014	methyl
aCCC	112.7		3	2	4		1963Tob/Sch:1014
aCCCl	109.4		1	2	3		1963Tob/Sch:1014
aHCC	109.9		3	2	5		1963Tob/Sch:1014	to H on middle
aHCC	110.9		2	4	9		1963Tob/Sch:1014	CH3 alpha
aHCC	109.7		2	3	6		1963Tob/Sch:1014

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.2286	0.0000	0.0409
C2	-0.5128	0.0000	-0.4021
C3	-1.1695	1.2666	0.1222
C4	-1.1695	-1.2666	0.1222
H5	-0.5303	0.0000	-1.4929
H6	-2.2184	1.2891	-0.1796
H7	-2.2184	-1.2891	-0.1796
H8	-0.6664	2.1546	-0.2588
H9	-0.6664	-2.1546	-0.2588
H10	-1.1136	1.2833	1.2203
H11	-1.1136	-1.2833	1.2203

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.7969	2.7133	2.7133	2.3337	3.6868	3.6868	2.8850	2.8850	2.9195	2.9195
C2	1.7969		1.5200	1.5200	1.0909	2.1495	2.1495	2.1648	2.1648	2.1541	2.1541
C3	2.7133	1.5200		2.5332	2.1497	1.0917	2.7790	1.0894	3.4789	1.0996	2.7769
C4	2.7133	1.5200	2.5332		2.1497	2.7790	1.0917	3.4789	1.0894	2.7769	1.0996
H5	2.3337	1.0909	2.1497	2.1497		2.4972	2.4972	2.4867	2.4867	3.0575	3.0575
H6	3.6868	2.1495	1.0917	2.7790	2.4972		2.5782	1.7788	3.7781	1.7833	3.1301
H7	3.6868	2.1495	2.7790	1.0917	2.4972	2.5782		3.7781	1.7788	3.1301	1.7833
H8	2.8850	2.1648	1.0894	3.4789	2.4867	1.7788	3.7781		4.3092	1.7739	3.7692
H9	2.8850	2.1648	3.4789	1.0894	2.4867	3.7781	1.7788	4.3092		3.7692	1.7739
H10	2.9195	2.1541	1.0996	2.7769	3.0575	1.7833	3.1301	1.7739	3.7692		2.5666
H11	2.9195	2.1541	2.7769	1.0996	3.0575	3.1301	1.7833	3.7692	1.7739	2.5666

	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
Cl1	C2	C3	109.491	Cl1	C2	C4	109.491
Cl1	C3	H5	55.920	C2	C3	H6	109.689
C2	C3	H8	111.043	C2	C3	H10	109.581
C2	C4	H7	109.689	C2	C4	H9	111.043
C2	C4	H11	109.581	C3	C2	C4	112.876
C3	C2	H5	109.753	C4	C2	H5	109.753
H6	C3	H8	109.282	H6	C3	H10	108.941
H7	C4	H9	109.282	H7	C4	H11	108.941
H8	C3	H10	108.263	H9	C4	H11	108.263

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				2.170	NSRDS-NBS10	DR	C_s	2	3

squib	reference	DOI
1963Tob/Sch:1014	Tobiason, Schwendeman, Microwave Spectrum, Molecular Structure, and Quadrupole Coupling Constants of 2-Chloropropane, J. of Chem. Phys., Vol. 40, #4, pgs. 1014-1021	10.1063/1.1725240
1970Kla:87	Klaboe. The Vibrational Spectra of 2-chloro, 2-bromo, 2-iodo, and 2-cyanopropane. Spectrochimica Acta. Vol. 26A. pgs. 87-108.	10.1016/0584-8539(70)80253-7
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
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
C-C	2
C-Cl	1
H-C	7

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Experimental data for CH3CHClCH3 (Propane, 2-chloro-)

Experimental data for CH₃CHClCH₃ (Propane, 2-chloro-)