CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-285.00	5.00	kJ mol^-1	Gurvich
Hfg(0K)	-281.83	5.00	kJ mol^-1	Gurvich
Entropy (298.15K)	309.78		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.06		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	78.07		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	1085		Shim	175.0	15.0	1995Mar/deO:11357		CF stretch
2	A₁	535		Shim	1.1	0.0	1995Mar/deO:11357		CCl₃ s-stretch
3	A₁	350		Shim	0.3	0.1	1995Mar/deO:11357		CCl₃ s-deform
4	E	847		Shim	374.0	30.2	1995Mar/deO:11357		CCl₃ d-deform
5	E	394		Shim	0.1	0.0	1995Mar/deO:11357		CF bend
6	E	241		Shim	0.0		1995Mar/deO:11357		CCl₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.345	0.003	1	2			1998Kuc	rg value
rCCl	1.764	0.001	1	3			1998Kuc	rg value
aClCCl	110.5	0.1	3	1	4		1998Kuc	rg value
aFCCl	108.42	0.1	2	1	3		1998Kuc	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.2472
F2	0.0000	0.0000	1.5922
Cl3	0.0000	1.6732	-0.3101
Cl4	1.4491	-0.8366	-0.3101
Cl5	-1.4491	-0.8366	-0.3101

	C1	F2	Cl3	Cl4	Cl5
C1		1.3450	1.7636	1.7636	1.7636
F2	1.3450		2.5334	2.5334	2.5334
Cl3	1.7636	2.5334		2.8981	2.8981
Cl4	1.7636	2.5334	2.8981		2.8981
Cl5	1.7636	2.5334	2.8981	2.8981

	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
F2	C1	Cl3	108.420	F2	C1	Cl4	108.420
F2	C1	Cl5	108.420	Cl3	C1	Cl4	110.502
Cl3	C1	Cl5	110.502	Cl4	C1	Cl5	110.502

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				0.460	1970Rei/Wil:1418-1421	MW μ₀ ± 0.02 D	C_3v	1	1

squib	reference	DOI
1960Lon/Wil:508	MW Long, Q Williams, TL Weatherly "Micorwave Spectrum of CFCl3" J. Chem. Phys. 33(2), 508, 1960	10.1063/1.1731176
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
1995Mar/deO:11357	HP Martins F, JBL de Oliveira, PH Guadagnini, RE Bruns "Infrared Intensities and Polar Tensors of the fluorochloromethanes" J. Phys. Chem. 1995, 99, 11357-11364	10.1021/j100029a010
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
C-F	1
C-Cl	3

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Experimental data for CFCl3 (Trichloromonofluoromethane)

Experimental data for CFCl₃ (Trichloromonofluoromethane)