CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-589.11	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	307.62	J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	70.89	J K^-1 mol^-1	webbook

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	1080		webbook				CF3 s-str	CF₃ s-stretch
2	A₁	742		webbook				CF3 s-deform	CF₃ s-bend
3	A₁	286		webbook				CI str	CI str
4	E	1187		webbook				CF3 d-str	CF₃ d-stretch
5	E	537		webbook				CF3 d-deform	CF₃ d-deform
6	E	260		webbook				CI bend	CI bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.329	0.002	1	3			1987Kuchitsu(II/15)
rCI	2.144	0.003	1	2			1987Kuchitsu(II/15)
aFCF	108.42	0.23	3	1	4		1987Kuchitsu(II/15)
aFCI	110.5	0.23	2	1	3		1987Kuchitsu(II/15)	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.1752
I2	0.0000	0.0000	0.9686
F3	0.0000	1.2439	-1.6402
F4	1.0773	-0.6220	-1.6402
F5	-1.0773	-0.6220	-1.6402

	C1	I2	F3	F4	F5
C1		2.1438	1.3280	1.3280	1.3280
I2	2.1438		2.8902	2.8902	2.8902
F3	1.3280	2.8902		2.1545	2.1545
F4	1.3280	2.8902	2.1545		2.1545
F5	1.3280	2.8902	2.1545	2.1545

	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
I2	C1	F3	110.500	I2	C1	F4	110.500
I2	C1	F5	110.500	F3	C1	F4	108.423
F3	C1	F5	108.423	F4	C1	F5	108.423

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	0.000	0.000	1.048	1.048	1980Cox/Dux:339		C_3v	1	1

squib	reference	DOI
1980Cox/Dux:339	AP Cox, G Duxbury, JA Hardy, Y Kawashima "Microwave spectra of CF3Br and CF3I. Structures and Dipole Moments" J.C.S Faraday II, 1980, 76, 339-350	10.1039/f29807600339
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-F	3
C-I	1

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Experimental data for CF3I (trifluoroiodomethane)

Experimental data for CF₃I (trifluoroiodomethane)