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 TiO2 (Titanium dioxide)

State Conformation
1A1 C2V
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 -305.43   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 260.14   J K-1 mol-1 webbook
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 959 webbook      
2 A1 323 webbook      
3 B2 944 webbook      

vibrational zero-point energy: 1113.0 cm-1
Calculated vibrational frequencies for TiO2 (Titanium dioxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.01806 0.28259 0.22061 2011Kan/Her:173

Calculated rotational constants for TiO2 (Titanium dioxide).

Product of moments of inertia moments of inertia
75482.95amu3Å6   3.45634293063469E-115gm3 cm6
Geometric Data
picture of Titanium dioxide

Point Group C2v

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


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for TiO2 (Titanium dioxide).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-Ti 2


Atom 1 Atom 2
Ti1 O2
Ti1 O3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.500 0.500     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
6.330 2011Kan/Her:173  

Calculated electric dipole moments for TiO2 (Titanium dioxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for TiO2 (Titanium dioxide).

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squib reference DOI
2011Kan/Her:173 P Kania, M Hermanns, S Brunken, HSP Muller, TF Giesen "Millimeter-wave spectroscopy of titanium dioxide, TiO2" J. Mol. Spec. 268 (2011) 173-176 10.1016/j.jms.2011.04.013
webbook NIST Chemistry Webbook (  

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