CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-176.69	kJ mol^-1	webbook
Hfg(0K)		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	A₁	3001		1971Gre/Har:1217-1219					CH₃ a-str
2	A₁	2937		1971Gre/Har:1217-1219					CH₃ s-stretch
3	A₁	1436		1971Gre/Har:1217-1219					CH₃ a-deform
4	A₁	1387		1971Gre/Har:1217-1219					CH₃ s-deform
5	A₁	1158		1971Gre/Har:1217-1219					CH₃ rock
6	A₁	914		1971Gre/Har:1217-1219					CC stretch
7	A₁	556		1971Gre/Har:1217-1219					CCl stretch
8	A₁	364		2015Bia/Psz:308-309
9	A₁	257		2015Bia/Psz:308-309
10	A₂	2908		1971Gre/Har:1217-1219					CH₃ a-str
11	A₂	1446		1971Gre/Har:1217-1219					CH₃ a-deform
12	A₂	1020		1971Gre/Har:1217-1219					CH₃ rock
13	A₂	281		2015Bia/Psz:308-309
14	A₂	260		2015Bia/Psz:308-309					CH₃ internal rotation
15	B₁	2988		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ a-str
16	B₁	1456		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ a-deform
17	B₁	1112		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ rock
18	B₁	655		1971Gre/Har:1217-1219				B1, B2 switched	CCl stretch
19	B₁	360		2015Bia/Psz:308-309				B1, B2 switched
20	B₁	288		2015Bia/Psz:308-309				B1, B2 switched	CH₃ internal rotation
21	B₂	3001		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ a-str
22	B₂	2937		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ s-stretch
23	B₂	1447		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ a-deform
24	B₂	1374		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ s-deform
25	B₂	1192		1971Gre/Har:1217-1219				B1, B2 switched	CC stretch
26	B₂	951		1971Gre/Har:1217-1219				B1, B2 switched	CH₃ rock
27	B₂	389		2015Bia/Psz:308-309				B1, B2 switched

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCCl	1.799		1	2			1987Kuchitsu(II/15)
rCC	1.523		1	4			1987Kuchitsu(II/15)
rCH	1.101		4	6			1987Kuchitsu(II/15)
aClCCl	108.3		2	1	3		1987Kuchitsu(II/15)
aCCC	113		4	1	5		1987Kuchitsu(II/15)
aHCH	107.2		6	4	8		1987Kuchitsu(II/15)
aCCCl	108.9		2	1	4		1987Kuchitsu(II/15)
aHCC	111.65		1	4	6		1987Kuchitsu(II/15)	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0001	0.3336	0.0001
Cl2	-1.4570	-0.7216	-0.0026
Cl3	1.4594	-0.7184	-0.0002
C4	0.0002	1.1776	-1.2676
C5	-0.0044	1.1707	1.2724
H6	0.0034	0.5510	-2.1729
H7	-0.8925	1.8190	1.3289
H8	0.8849	1.8308	-1.3206
H9	-0.8877	1.8262	-1.3239
H10	-0.0044	0.5391	2.1742
H11	0.8801	1.8236	1.3321

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7990	1.7990	1.5230	1.5230	2.1838	2.1838	2.1838	2.1838	2.1838	2.1838
Cl2	1.7990		2.9164	2.7076	2.7049	2.9091	2.9234	3.7063	2.9260	2.9047	3.7042
Cl3	1.7990	2.9164		2.7076	2.7076	2.9072	3.7063	2.9279	3.7063	2.9072	2.9279
C4	1.5230	2.7076	2.7076		2.5400	1.1010	2.8196	1.1010	1.1010	3.5006	2.8196
C5	1.5230	2.7049	2.7076	2.5400		3.5006	1.1010	2.8196	2.8196	1.1010	1.1010
H6	2.1838	2.9091	2.9072	1.1010	3.5006		3.8306	1.7724	1.7724	4.3471	3.8306
H7	2.1838	2.9234	3.7063	2.8196	1.1010	3.8306		3.1905	2.6528	1.7724	1.7726
H8	2.1838	3.7063	2.9279	1.1010	2.8196	1.7724	3.1905		1.7726	3.8306	2.6528
H9	2.1838	2.9260	3.7063	1.1010	2.8196	1.7724	2.6528	1.7726		3.8306	3.1905
H10	2.1838	2.9047	2.9072	3.5006	1.1010	4.3471	1.7724	3.8306	3.8306		1.7724
H11	2.1838	3.7042	2.9279	2.8196	1.1010	3.8306	1.7726	2.6528	3.1905	1.7724

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.650	C1	C4	H8	111.650
C1	C4	H9	111.650	C1	C5	H7	111.650
C1	C5	H10	111.650	C1	C5	H11	111.650
Cl2	C1	Cl3	108.300	Cl2	C1	C4	108.900
Cl2	C1	C5	108.738	Cl3	C1	C4	108.900
Cl3	C1	C5	108.900	C4	C1	C5	113.000
H6	C4	H8	107.200	H6	C4	H9	107.200
H7	C5	H10	107.200	H7	C5	H11	107.222
H8	C4	H9	107.222	H10	C5	H11	107.200

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	¹A₁	C_2v	True			2.200	2.200	1995Tak/Sug:267-272	± 0.01 D	C_2v	1	2

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
1995Tak/Sug:267-272	H Takeo, M Sugie, C Matsumura "Molecular structures of 2,2-dihalogenopropanes by microwave spectroscopy: CH3CF2CH3, CH3CClzCH3, and CH3CC1FCH3" J. Mol. Struct. Volumes 352–353, 1995, 267-272	10.1016/0022-2860(95)08832-G
2015Bia/Psz:308-309	E Białkowska-Jaworska, L Pszczółkowski, Z Kisiel "Comprehensive analysis of the rotational spectrum of 2,2-dichloropropane" J.Mol. Spect. V308–309 (2015) 20–27	10.1016/j.jms.2014.12.024
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for CH3CCl2CH3 (Propane, 2,2-dichloro-)

Experimental data for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)