National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for TiCl4 (Titanium tetrachloride)

Other names
Titanium chloride; Titanium(IV) chloride; Titanic chloride; Tetrachlorotitanium; Titantetrachlorid; Tetrachlorure de titane;
InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4 XJDNKRIXUMDJCW-UHFFFAOYSA-J Cl[Ti](Cl)(Cl)Cl Titanium(IV) chloride
State Conformation
1A1 TD
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) enthalpy of formation -763.20 3.00 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation   3.00 kJ mol-1 CODATA
Entropy (298.15K) entropy 353.20 4.00 J K-1 mol-1 CODATA
Heat Capacity (298.15K) heat capacity 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) vibrations
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) rotational constants
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 moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Titanium tetrachloride

Point Group Td

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


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 bond lengths
Distances in Å

  Ti1 Cl2 Cl3 Cl4 Cl5
Ti1   2.17002.17002.17002.1700
Cl2 2.1700   3.54363.54363.5436
Cl3 2.17003.5436   3.54363.5436
Cl4 2.17003.54363.5436   3.5436
Cl5 2.17003.54363.54363.5436  

Calculated geometries for TiCl4 (Titanium tetrachloride).

Experimental Bond Angles (degrees) from cartesians bond angles

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


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. reference
11.650 0.150     webbook

Electron Affinity (eV)

Electron Affinity unc. reference
2.880 0.150 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with Td symmetry there is no dipole.
Electric quadrupole moment quadrupole
For a molecule with Td symmetry there is no quadrupole.

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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 (  

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