CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-144.60	2.00	kJ mol^-1	2002Man:123
Hfg(0K)	-131.90	2.00	kJ mol^-1	2002Man:123
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	92.34		J K^-1 mol^-1	TRC
Barrier to Internal Rotation	23.0		kJ mol^-1	1971Dur/Cra:479	V3=1923.7 cm^-1 from solid

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	2951		1974sve/kov
2	A₁	1386		1974sve/kov
3	A₁	1075		1974sve/kov
4	A₁	526		1974sve/kov
5	A₁	344		1974sve/kov
6	A₂	214		1974sve/kov
7	E	3014		1974sve/kov
8	E	1457		1974sve/kov
9	E	1088		1974sve/kov
10	E	724		1974sve/kov
11	E	351		1974sve/kov
12	E	239		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.093		1	3			1952Gho/Tra:605
rCCl	1.767		2	6			1952Gho/Tra:605
rCC	1.550		1	2			1952Gho/Tra:605
aHCH	109.467		3	1	4		1952Gho/Tra:605
aClCCl	110.4		6	2	7		1952Gho/Tra:605
aHCC	109.475		2	1	3		1952Gho/Tra:605	from symmetry
aCCCl	108.53		1	2	6		1952Gho/Tra:605	From symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	1.7980
C2	0.0000	0.0000	0.2480
H3	0.0000	-1.0305	2.1623
H4	0.8925	0.5153	2.1623
H5	-0.8925	0.5153	2.1623
Cl6	0.0000	1.6562	-0.3679
Cl7	-1.4343	-0.8281	-0.3679
Cl8	1.4343	-0.8281	-0.3679

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5500	1.0930	1.0930	1.0930	2.7266	2.7266	2.7266
C2	1.5500		2.1740	2.1740	2.1740	1.7670	1.7670	1.7670
H3	1.0930	2.1740		1.7849	1.7849	3.6905	2.9155	2.9155
H4	1.0930	2.1740	1.7849		1.7849	2.9155	3.6906	2.9155
H5	1.0930	2.1740	1.7849	1.7849		2.9155	2.9155	3.6906
Cl6	2.7266	1.7670	3.6905	2.9155	2.9155		2.8686	2.8686
Cl7	2.7266	1.7670	2.9155	3.6906	2.9155	2.8686		2.8686
Cl8	2.7266	1.7670	2.9155	2.9155	3.6906	2.8686	2.8686

	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	C2	Cl6	110.400	C1	C2	Cl7	110.400
C1	C2	Cl8	110.400	C2	C1	H3	109.467
C2	C1	H4	109.467	C2	C1	H5	109.467
H3	C1	H4	109.475	H3	C1	H5	109.475
H4	C1	H5	109.475	Cl6	C2	Cl7	108.527
Cl6	C2	Cl8	108.527	Cl7	C2	Cl8	108.527

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_3v	True				1.755	1968Hol/Mit:307-311	MW μ₀ ±0.015 D	C_3v	1	1

squib	reference	DOI
1952Gho/Tra:605	Ghosh, S., Trambarulo, R., Gordy, W., Microwave Spectra and Molecular Structures of Fluoroform, Chloroform, and Methyl Chloroform, J. of Chem. Phys., Vol. 20, #4, pgs. 605-607	10.1063/1.1700501
1968Hol/Mit:307-311	R Holm, M Mitzlaff, H Hartmann "Mikrowellenspektrum, interne Rotation, Struktur und Dipolmoment von Methylchloroform" Z. Naturforsch. 23 a, 307—311 [1968]	10.1515/zna-1968-0220
1971Dur/Cra:479	JR Durig, SM Craven, KK Lau, J Bragin "LOW-FREQUENCY VIBRATIONS OF MOLECULAR SOLIDS .10. CH3CCL3, CD3CCL3, CH3CCL2H, AND CH3CF3" J. Chem. Phys. 54(2) 479, 1971	10.1063/1.1674866
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
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
2002Man:123	JA Manion "Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons" J. Phys. Chem. Ref. Data 31(1), 123-172, 2002	10.1063/1.1420703
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	3
C-Cl	3
C-C	1

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Experimental data for CH3CCl3 (Ethane, 1,1,1-trichloro-)

Experimental data for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)