return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for TiCl4 (Titanium tetrachloride)

Other names
Titanium chloride; Titanium(IV) chloride; Titanic chloride; Tetrachlorotitanium; Titantetrachlorid; Tetrachlorure de titane;
INChI
InChI=1/4ClH.Ti/h4*1H;/q;;;;+4/p-4

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   172  
Energy 298.15K   148  
Atomization Enthalpy 298.15K x146x
Atomization Enthalpy 0K  149 
Entropy (298.15K) entropy x145x
Entropy at any temperature   145  
Integrated Heat Capacity integrated heat capacity  145 
Heat Capacity (Cp) Heat capacity x145x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x166  
Internal Coordinates bond lengths bond angles x166x
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  167 
Point Group  169 
Vibrations Vibrational Frequencies vibrations x164x
Vibrational Intensities  158 
Zero-point energies x164x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole  96 
Quadrupole quadrupole  93 
Polarizability polarizability  98 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   4  
Conformations   1