Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment
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

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment
1	A1	389	webbook
2	E	114	webbook
3	T2	498	webbook
4	T2	136	webbook

vibrational zero-point energy: 1259.5 cm^-1
Calculated vibrational frequencies for TiCl₄ (Titanium tetrachloride).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for TiCl₄ (Titanium tetrachloride).

Product of moments of inertia
	amu3Å6		0	gm3 cm6

Geometric Data

Point Group T_d

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

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

Cartesians

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

Atom - Atom Distances
Distances in Å

	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

Calculated geometries for TiCl₄ (Titanium tetrachloride).

Experimental Bond Angles (degrees) from cartesians

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

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
Ti-Cl	4

Connectivity

Atom 1	Atom 2
Ti1	Cl2
Ti1	Cl3
Ti1	Cl4
Ti1	Cl5

Electronic energy levels (cm^-1)

Energy (cm-1)	Degeneracy	reference	description
0	1		1A1

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	Electron Affinity	E.A. unc.	reference
11.650	0.150			2.880	0.150	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment
For a molecule with T_d symmetry there is no dipole.
Electric quadrupole moment
For a molecule with T_d symmetry there is no quadrupole.

References
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squib	reference	DOI
1966Mor/Ueh:4543	Y Mrino, U Uehara "Vibronic Interactions in Vanadium Tetrachloride by Gas Electron Diffraction"	10.1063/1.1727535
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989
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)

Got a better number? Please email us at cccbdb@nist.gov