CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-131.90	kJ mol^-1	TRC
Hfg(0K)	-111.20	kJ mol^-1	TRC
Entropy (298.15K)	318.64	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.72	kJ mol^-1	TRC
Heat Capacity (298.15K)	85.30	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'	2999		2001Dur/Zhi:1				renumbered using Cs point group
2	A'	2946
3	A'	2939
5	A'	1463
6	A'	1451
7	A'	1442
8	A'	1374
9	A'	1337
10	A'	1267
11	A'	1108
12	A'	1032
13	A'	897
14	A'	747
15	A'	365
16	A'
17	A"
18	A"	2975
19	A"	2968
20	A"	1455
21	A"	1290
22	A"	1219
23	A"	1080
24	A"	861
25	A"	743
26	A"	240
27	A"	119

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.113		1	5			1984Yam/Sug:2315
rCC	1.525		1	2			1984Yam/Sug:2315
rCCl	1.796		1	4			1984Yam/Sug:2315
aCCC	111.3		1	2	3		1984Yam/Sug:2315
aCCCl	111.3		2	1	4		1984Yam/Sug:2315

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.5937	0.0000
C2	-0.8957	-0.6405	0.0000
C3	-2.3710	-0.2543	0.0000
Cl4	1.7375	0.1388	0.0000
H5	-0.1639	1.2199	-0.9054
H6	-0.1639	1.2199	0.9054
H7	-0.6638	-1.2607	0.8947
H8	-0.6638	-1.2607	-0.8947
H9	-3.0133	-1.1633	0.0000
H10	-2.6338	0.3458	0.8998
H11	-2.6338	0.3458	-0.8998

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5250	2.5181	1.7960	1.1130	1.1130	2.1632	2.1632	3.4881	2.7942	2.7942
C2	1.5250		1.5250	2.7461	2.1947	2.1947	1.1130	1.1130	2.1812	2.1916	2.1916
C3	2.5181	1.5250		4.1272	2.8044	2.8044	2.1743	2.1743	1.1130	1.1130	1.1130
Cl4	1.7960	2.7461	4.1272		2.3672	2.3672	2.9198	2.9198	4.9260	4.4677	4.4677
H5	1.1130	2.1947	2.8044	2.3672		1.8107	3.1054	2.5305	3.8235	3.1817	2.6200
H6	1.1130	2.1947	2.8044	2.3672	1.8107		2.5305	3.1054	3.8235	2.6200	3.1817
H7	2.1632	1.1130	2.1743	2.9198	3.1054	2.5305		1.7893	2.5160	2.5420	3.1115
H8	2.1632	1.1130	2.1743	2.9198	2.5305	3.1054	1.7893		2.5160	3.1115	2.5420
H9	3.4881	2.1812	1.1130	4.9260	3.8235	3.8235	2.5160	2.5160		1.7975	1.7975
H10	2.7942	2.1916	1.1130	4.4677	3.1817	2.6200	2.5420	3.1115	1.7975		1.7995
H11	2.7942	2.1916	1.1130	4.4677	2.6200	3.1817	3.1115	2.5420	1.7975	1.7995

	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	C3	111.300	C1	C2	H7	109.179
C1	C2	H8	109.179	C2	C1	Cl4	111.300
C2	C1	H5	111.648	C2	C1	H6	111.648
C2	C3	H9	110.578	C2	C3	H10	111.404
C2	C3	H11	111.404	C3	C2	H7	110.042
C3	C2	H8	110.042	Cl4	C1	H5	106.556
Cl4	C1	H6	106.556	H5	C1	H6	108.869
H7	C2	H8	106.995	H9	C3	H10	107.704
H9	C3	H11	107.704	H10	C3	H11	107.881

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^'	anti	False				1.950	1984Yam/Sug:2315	trans	C_s	2	3
1	2	¹A	gauche	True				2.020	1984Yam/Sug:2315	gauche	C₁	3	5

squib	reference	DOI
1984Yam/Sug:2315	Yamanouchi, Sugie, Takeo, Matsumura, Kuchitsu, Molecular Structure and Conformation of 1-Chloropropane As Determined by Gas Election Diffraction and Microwave Spectroscopy, J. Phys. Chem., Vol. 88, pgs. 2315-2320	10.1021/j150655a026
2001Dur/Zhi:1	JR Durig, X Zhu, S Shen "Conformational and structural studies of 1-chloropropane and 1-bromopropane from temperature-dependent FT-IR spectra of rare gas solutions and ab initio calculations" J. Mol. Struct. 570 (2001) 1-23	10.1016/s0022-2860(01)00473-2
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
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	7
C-C	2
C-Cl	1

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Experimental data for CH2ClCH2CH3 (Propane, 1-chloro-)

Experimental data for CH₂ClCH₂CH₃ (Propane, 1-chloro-)