CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-748.69	3.18	kJ mol^-1	webbook
Hfg(0K)		3.18	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	78.61		J K^-1 mol^-1	TRC
Barrier to Internal Rotation	13.6		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	2974		1974sve/kov
2	A₁	1412		1974sve/kov
3	A₁	1278		1974sve/kov
4	A₁	828		1974sve/kov
5	A₁	606		1974sve/kov
6	A₂	225		1974sve/kov
7	E	3042		1974sve/kov
8	E	1450		1974sve/kov
9	E	1230		1974sve/kov
10	E	964		1974sve/kov
11	E	540		1974sve/kov
12	E	365		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.494		1	2			1979Bea/Jon:215
rCF	1.340		2	6			1979Bea/Jon:215
rCH	1.081		1	3			1979Bea/Jon:215
aCCF	111.9		1	2	6		1979Bea/Jon:215
aHCC	112		2	1	3		1979Bea/Jon:215
aFCF	106.93		6	2	7		1979Bea/Jon:215	from symmetry
aHCH	106.8		3	1	4		1979Bea/Jon:215	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	1.4662
C2	0.0000	0.0000	-0.0278
H3	0.0000	-1.0023	1.8712
H4	0.8680	0.5011	1.8712
H5	-0.8680	0.5011	1.8712
F6	0.0000	1.2433	-0.5276
F7	-1.0767	-0.6217	-0.5276
F8	1.0767	-0.6217	-0.5276

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4940	1.0810	1.0810	1.0810	2.3497	2.3497	2.3497
C2	1.4940		2.1472	2.1472	2.1472	1.3400	1.3400	1.3400
H3	1.0810	2.1472		1.7360	1.7360	3.2858	2.6567	2.6567
H4	1.0810	2.1472	1.7360		1.7360	2.6567	3.2858	2.6567
H5	1.0810	2.1472	1.7360	1.7360		2.6567	2.6567	3.2858
F6	2.3497	1.3400	3.2858	2.6567	2.6567		2.1535	2.1535
F7	2.3497	1.3400	2.6567	3.2858	2.6567	2.1535		2.1535
F8	2.3497	1.3400	2.6567	2.6567	3.2858	2.1535	2.1535

	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	F6	111.900	C1	C2	F7	111.900
C1	C2	F8	111.900	C2	C1	H3	112.000
C2	C1	H4	112.000	C2	C1	H5	112.000
H3	C1	H4	106.828	H3	C1	H5	106.828
H4	C1	H5	106.828	F6	C2	F7	106.937
F6	C2	F8	106.937	F7	C2	F8	106.937

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				2.320	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1979Bea/Jon:215	Beagly, B., Jones, M., Zanjanchi, M., On the Molecular Structure of 1,1,1-trifluoroethane. A Modern Gas-Phase Electron Diffraction Study, J. of Mol. Struct., Vol. 56, pgs. 215-219	10.1016/0022-2860(79)80158-1
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
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
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
C-C	1
C-F	3
H-C	3

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Experimental data for CH3CF3 (Ethane, 1,1,1-trifluoro-)

Experimental data for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)