CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-102.70	1.10	kJ mol^-1	Gurvich
Hfg(0K)	-97.95	1.10	kJ mol^-1	Gurvich
Entropy (298.15K)	296.35		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	14.30		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	66.85		J K^-1 mol^-1	Gurvich

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	3034		Shim					CH stretch
2	A₁	680		Shim					CCl₃ s-stretch
3	A₁	366		Shim					CCl₃ s-deform
4	E	1220		Shim					CH bend
5	E	774		Shim					CCl₃ d-stretch
6	E	260		Shim					CCl₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.073		1	2			1952Gho/Tra:605
rCCl	1.762		1	3			1956Wol:976
aClCCl	110.92		3	1	4		1956Wol:976
aHCCl	107.98		2	1	3		1956Wol:976	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.5231
H2	0.0000	0.0000	1.5961
Cl3	0.0000	1.6562	-0.0928
Cl4	1.4343	-0.8281	-0.0928
Cl5	-1.4343	-0.8281	-0.0928

	C1	H2	Cl3	Cl4	Cl5
C1		1.0730	1.7670	1.7670	1.7670
H2	1.0730		2.3655	2.3655	2.3655
Cl3	1.7670	2.3655		2.8686	2.8686
Cl4	1.7670	2.3655	2.8686		2.8686
Cl5	1.7670	2.3655	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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Cl3	110.400	H2	C1	Cl4	110.400
H2	C1	Cl5	110.400	Cl3	C1	Cl4	108.527
Cl3	C1	Cl5	108.527	Cl4	C1	Cl5	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				1.040	1970Rei/Wil:1418-1421	MW μ₀ ± 0.02 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
1956Wol:976	Wolfe, P. "Microwave Spectrum of Chloroform." Journal of Chemical Physics. 25, 976-981 (1956)	10.1063/1.1743153
1970Rei/Wil:1418-1421	PB Reinhart, Q Williams, TL Weatherly "Microwave Measurements of the Dipole Moments of CFCla and CHCl a and Their Pressure-Broadened Spectra" J. Chem. Phys. 53, 1418 (1970)	10.1063/1.1674190
1995Car/Seo:215	JH Carpenter, PJ Seo, DH Whiffen "THE ROTATIONAL SPECTRUM OF CHLOROFORM IN ITS GROUND AND EXCITED VIBRATIONAL-STATES" J. Mol. Spect. 170(1) 215-227, 1995	10.1006/jmsp.1995.1066
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
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	1
C-Cl	3

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Experimental data for CHCl3 (Chloroform)

Experimental data for CHCl₃ (Chloroform)