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Experimental data for TiH (Titanium monohydride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/Ti.H FUMHXHODRLFENL-UHFFFAOYSA-N [TiH]
State Conformation
4Φ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 1385   1994Che/And:8322      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
5.36206 1996Lau/Lin:6418

vibrational zero-point energy: 692.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for TiH (Titanium monohydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  5.36206   1996Lau/Lin:6418

Calculated rotational constants for TiH (Titanium monohydride).
Product of moments of inertia moments of inertia
3.143872amu Å2   5.220607E-40gm cm2
Geometric Data
picture of Titanium monohydride

Point Group C∞v


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
rHTi 1.785   1 2 1996Lau/Lin:6418

Cartesians
Atom x (Å) y (Å) z (Å)
Ti1 0.0000 0.0000 0.0000
H2 0.0000 0.0000 1.7847

Atom - Atom Distances bond lengths
Distances in Å
  Ti1 H2
Ti1   1.7847
H2 1.7847  

Calculated geometries for TiH (Titanium monohydride).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-Ti 1

Connectivity
Atom 1 Atom 2
Ti1 H2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 4   4Φ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
6.000        
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 4Φ C∞v True           C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for TiH (Titanium monohydride).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 4Φ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for TiH (Titanium monohydride).

References
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squib reference DOI
1994Che/And:8322 GV Chertihin, L Andrews "Reactions of Laser Abaltated Ti atoms with Hydrogen during Condensation in Excess Argon. Infrared Spectra of the TiH, TiH2, TiH3, and TiH4 Molecules" J. Am. Chem. Soc. 1994, 116, 8322-8327 10.1021/ja00097a045
1996Lau/Lin:6418 O Launila, B Lindgren "Spectroscopy of TiH: Rotational analysis of the (4)Gamma->X(4) Phi (0,0) band at 530 nm" J. Chem. Phys. 104(17) 6418-6422, 1996 10.1063/1.471362

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