CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-763.20	3.00	kJ mol^-1	CODATA
Hfg(0K)		3.00	kJ mol^-1	CODATA
Entropy (298.15K)	353.20	4.00	J K^-1 mol^-1	CODATA
Heat Capacity (298.15K)	95.61		J K^-1 mol^-1	JANAF

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	389		webbook					sym stretch
2	E	114		webbook					deg. deform
3	T₂	498		webbook					deg. stretch
4	T₂	136		webbook					deg. deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rTiCl	2.170	0.002	1	2			1966Mor/Ueh:4543

Atom	x (Å)	y (Å)	z (Å)
Ti1	0.0000	0.0000	0.0000
Cl2	1.2529	1.2529	1.2529
Cl3	-1.2529	-1.2529	1.2529
Cl4	-1.2529	1.2529	-1.2529
Cl5	1.2529	-1.2529	-1.2529

	Ti1	Cl2	Cl3	Cl4	Cl5
Ti1		2.1700	2.1700	2.1700	2.1700
Cl2	2.1700		3.5436	3.5436	3.5436
Cl3	2.1700	3.5436		3.5436	3.5436
Cl4	2.1700	3.5436	3.5436		3.5436
Cl5	2.1700	3.5436	3.5436	3.5436

	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
Cl2	Ti1	Cl3	109.471	Cl2	Ti1	Cl4	109.471
Cl2	Ti1	Cl5	109.471	Cl3	Ti1	Cl4	109.471
Cl3	Ti1	Cl5	109.471	Cl4	Ti1	Cl5	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
1966Mor/Ueh:4543	Y Mrino, U Uehara "Vibronic Interactions in Vanadium Tetrachloride by Gas Electron Diffraction"	10.1063/1.1727535
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
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989	10.1002/bbpc.19900940121
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for TiCl4 (Titanium tetrachloride)

Experimental data for TiCl₄ (Titanium tetrachloride)