CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-696.70	2.30	kJ mol^-1	Gurvich
Hfg(0K)	-689.74	2.30	kJ mol^-1	Gurvich
Entropy (298.15K)	259.67		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.56		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	51.07		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	3036		Shim	23.9	0.4	1980Kim/Kin:5591		CH stretch
2	A₁	1117		Shim				combined mode 2 and mode 5 has intensity of 626.8 +- 6.6	CF₃ s-stretch
3	A₁	700		Shim	12.1	0.2	1980Kim/Kin:5591		CF₃ s-bend
4	E	1372		Shim	82.0	0.3	1980Kim/Kin:5591		CH bend
5	E	1152		Shim					CF₃ d-stretch
6	E	507		Shim	4.2	0.1	1980Kim/Kin:5591		CF₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.091	0.014	1	2			1998Kuc	re
rCF	1.328	0.003	1	3			1998Kuc	re
aFCF	108.58	0.34	3	1	4		1998Kuc	re
aHCF	110.34838	0.34	2	1	3			from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.3347
H2	0.0000	0.0000	1.4257
F3	0.0000	1.2455	-0.1272
F4	1.0786	-0.6228	-0.1272
F5	-1.0786	-0.6228	-0.1272

	C1	H2	F3	F4	F5
C1		1.0910	1.3284	1.3284	1.3284
H2	1.0910		1.9907	1.9907	1.9907
F3	1.3284	1.9907		2.1573	2.1573
F4	1.3284	1.9907	2.1573		2.1573
F5	1.3284	1.9907	2.1573	2.1573

	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
H2	C1	F3	110.348	H2	C1	F4	110.348
H2	C1	F5	110.348	F3	C1	F4	108.580
F3	C1	F5	108.580	F4	C1	F5	108.580

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				1.645	1951Sho/Sha:95	±0.009 D MW μ₀	C_3v	1	1

squib	reference	DOI
1951Sho/Sha:95	JN Shoolery, AH Sharbaugh "Some Molecular Dipole Moments Determined by Microwave Spectroscopy" Phys. Rev. 82, 95, 1951	10.1103/PhysRev.82.95
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1980Kim/Kin:5591	K Kim, WT King "Integrated infrared intensities and atomic polar tensors in fluoroform" J. Chem. Phys. 73(11), 5591, 1980	10.1063/1.440079
1981Mee/Ozi:596	Meerts, W.L.; Ozier, I. "Avoided-crossing molecular-beam experiments on fluoroform (CF3H) and fluoroform-d (CF3D)." Journal of Chemical Physics. 75, 596-603 (1981)	10.1063/1.442075
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
H-C	1
C-F	3

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Experimental data for CHF3 (Methane, trifluoro-)

Experimental data for CHF₃ (Methane, trifluoro-)