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

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

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		163
	Energy 298.15K		148
	Atomization Enthalpy 298.15K	x	146	x
	Atomization Enthalpy 0K		149
	Entropy (298.15K)	x	145	x
	Entropy at any temperature		145
	Integrated Heat Capacity		145
	Heat Capacity (Cp)	x	145	x
	Nuclear Repulsion Energy		159
	HOMO-LUMO Energies		157
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	157
	Internal Coordinates	x	157	x
	Products of moments of inertia		155
	Rotational Constants		157
	Point Group		160
Vibrations	Vibrational Frequencies	x	155	x
	Vibrational Intensities		149
	Zero-point energies	x	155	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		155
	Dipole		91
	Quadrupole		90
	Polarizability		91
Other results	Spin		0
	Number of basis functions		19
	Diagnostics		4
	Conformations		1