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Experimental data for TiCl (Titanium Monochloride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/ClH.Ti/h1H;/q;+1/p-1 PDBOLQCPEKXSBW-UHFFFAOYSA-M [Ti]Cl
State Conformation
4Σ 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
2 Σ 404   1997Ram/Ber:113      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
0.1625506 8.041823E-04 2001Mae/Hir:250

Calculated vibrational frequencies for TiCl (Titanium Monochloride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.16148   1997Ram/Ber:113 B0

Calculated rotational constants for TiCl (Titanium Monochloride).
Product of moments of inertia moments of inertia
104.3946amu Å2   1.73354E-38gm cm2
Geometric Data
picture of Titanium Monochloride

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
rClTi 2.265 0.000 1 2 2001Mae/Hir:250 re

Cartesians
Atom x (Å) y (Å) z (Å)
Ti1 0.0000 0.0000 0.0000
Cl2 0.0000 0.0000 2.2646

Atom - Atom Distances bond lengths
Distances in Å
  Ti1 Cl2
Ti1   2.2646
Cl2 2.2646  

Calculated geometries for TiCl (Titanium Monochloride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Ti1 Cl2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 4   4Σ
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 4Σ 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 TiCl (Titanium Monochloride).
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 4Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for TiCl (Titanium Monochloride).

References
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squib reference DOI
1997Ram/Ber:113 RS Ram, PF Bernath "Fourier Transform Infrared Emission Spectroscopy of the C4Delta - X4Phi, G4Phi-X4Phi, and G4Phi-C4Delta Systems of TiCl" J. Mol. Spec. 186, 113-130 (1997) 10.1006/jmsp.1997.9999
2001Mae/Hir:250 A Maeda, T Hirao, PF Bernath, T Amano "Submillimeter-Wave Spectroscopy of TiCl in the Ground Electronic State" J. Mol. Spec. 210, 25-258 (2001) 10.1006/jmsp.2001.8453

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