CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-933.20	0.75	kJ mol^-1	Gurvich
Hfg(0K)	-927.23	0.75	kJ mol^-1	Gurvich
Entropy (298.15K)	261.45		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	12.73		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	61.05		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	909		1978Jon/Ken:833					sym stretch
2	E	435		1978Jon/Ken:833					deg. deform
3	T₂	1283		1978Jon/Ken:833	1080.0	177.0	1977New/Lev:3282		deg. stretch
4	T₂	631		1978Jon/Ken:833	11.7	2.2	1977New/Lev:3282		deg. deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.315	0.002	1	2			1998Kuc
aFCF	109.4712		2	1	3			symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
F2	0.7593	0.7593	0.7593
F3	-0.7593	-0.7593	0.7593
F4	-0.7593	0.7593	-0.7593
F5	0.7593	-0.7593	-0.7593

	C1	F2	F3	F4	F5
C1		1.3151	1.3151	1.3151	1.3151
F2	1.3151		2.1475	2.1475	2.1475
F3	1.3151	2.1475		2.1475	2.1475
F4	1.3151	2.1475	2.1475		2.1475
F5	1.3151	2.1475	2.1475	2.1475

	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
F2	C1	F3	109.471	F2	C1	F4	109.471
F2	C1	F5	109.471	F3	C1	F4	109.471
F3	C1	F5	109.471	F4	C1	F5	109.471

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	T_d	True				0.000	NSRDS-NBS10		T_d	0	0

squib	reference	DOI
1978Jon/Ken:833	LH Jones, C Kennedy, S Ekberg "Potential Constants of CF4" J. Chem. Phys. 69(2) 833, 1978	10.1063/1.436598
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
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
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CF4 (Carbon tetrafluoride)

Experimental data for CF₄ (Carbon tetrafluoride)