CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-162.80	1.21	kJ mol^-1	webbook
Hfg(0K)		1.21	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			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	3022		1996Gui/Hsu:83
2	A	3004		1996Gui/Hsu:83
3	A	2991		1996Gui/Hsu:83
4	A	2970		1996Gui/Hsu:83
5	A	2949		1996Gui/Hsu:83
6	A	2908		1996Gui/Hsu:83
7	A	1462		1996Gui/Hsu:83
8	A	1459		1996Gui/Hsu:83
9	A	1446		1996Gui/Hsu:83
10	A	1391		1996Gui/Hsu:83
11	A	1347		1996Gui/Hsu:83
12	A	1286		1996Gui/Hsu:83
13	A	1238		1996Gui/Hsu:83
14	A	1181		1996Gui/Hsu:83
15	A	1120		1996Gui/Hsu:83
16	A	1076		1996Gui/Hsu:83
17	A	1023		1996Gui/Hsu:83
18	A	890		1996Gui/Hsu:83
19	A	850		1996Gui/Hsu:83
20	A	750		1996Gui/Hsu:83
21	A	685		1996Gui/Hsu:83
22	A	417		1996Gui/Hsu:83
23	A	358		1996Gui/Hsu:83
24	A	285		1996Gui/Hsu:83
25	A	250		1996Gui/Hsu:83
26	A	203		1996Gui/Hsu:83
27	A	108		1996Gui/Hsu:83

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.519		1	5			1992Kuchitsu(II/21)
rCCl	1.793		1	2			1992Kuchitsu(II/21)
rCH	1.113		1	3			1992Kuchitsu(II/21)
aCCC	114.4		1	5	8		1992Kuchitsu(II/21)
aCCCl	111.2		2	1	5		1992Kuchitsu(II/21)
aCCCl	108		1	5	7		1992Kuchitsu(II/21)
aCCCl	109.7		7	5	8		1992Kuchitsu(II/21)
aHCC	109.8		5	1	3		1992Kuchitsu(II/21)
aHCCl	109		6	5	7		1992Kuchitsu(II/21)
aHCC	109		5	8	9		1992Kuchitsu(II/21)
aHCC	110		1	5	6		1992Kuchitsu(II/21)
dClCCCl	174		2	1	5	7	1992Kuchitsu(II/21)

Bond Type	Count
H-C	6
C-C	2
C-Cl	2

Atom 1	Atom 2
C1	Cl2
C1	H3
C1	H4
C1	C5
C5	H6
C5	Cl7
C5	C8
C8	H9
C8	H10
C8	H11

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

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	C₁	True							C₁	3	5

squib	reference	DOI
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
1996Gui/Hsu:83	Guirgis, Hsu, Vlaservich, Stidham, and Durig. Vibrational spectrum, ab initio calculations, assignments of fundamentals, barriers to internal rotation and stabilities of conformers of 1,2-dichloropropane. J. Mol. Struct. Vol. 378. pgs. 83-102.	10.1016/0022-2860(95)09077-0
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

Experimental data for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)