CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	267.94		kJ mol^-1	webbook
Hfg(0K)			kJ 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	178		webbook					sym stretch
2	E	90							deg. deform
3	T₂	555							deg. stretch
4	T₂	125							deg. deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCI	2.157	0.010	1	2			2001Har/Sch:377-391	rg

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
I2	1.2453	1.2453	1.2453
I3	1.2453	-1.2453	-1.2453
I4	-1.2453	1.2453	-1.2453
I5	-1.2453	-1.2453	1.2453

	C1	I2	I3	I4	I5
C1		2.1570	2.1570	2.1570	2.1570
I2	2.1570		3.5224	3.5224	3.5224
I3	2.1570	3.5224		3.5224	3.5224
I4	2.1570	3.5224	3.5224		3.5224
I5	2.1570	3.5224	3.5224	3.5224

	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	I3	109.471	I2	C1	I4	109.471
I2	C1	I5	109.471	I3	C1	I4	109.471
I3	C1	I5	109.471	I4	C1	I5	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							T_d	0	0

squib	reference	DOI
2001Har/Sch:377-391	M Hargittai, G Schultz, P Schwerdtfeger, M Seth "The Structure of Gaseous Carbon Tetraiodide from Electron Diffraction and All Carbon Iodides, CIn (n = 1–4), and Their Dimers, C2I2n (n = 1–3) from High-Level Computation. Any Other Carbon-Iodide Species in the Vapor?" Structural Chemistry, Vol. 12, No. 5, October 2001	10.1023/a:1011960320787
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CI4 (tetraiodomethane)

Experimental data for CI₄ (tetraiodomethane)