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Experimental data for AlH2 (aluminum dihydride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/Al.2H AYENPGKIIRJZBT-UHFFFAOYSA-N [AlH2]
State Conformation
2A1 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 276.77 20.00 kJ mol-1 Gurvich limited experimental data. Theory used by Gurvich.
Hfg(0K) enthalpy of formation 279.69 20.00 kJ mol-1 Gurvich limited experimental data. Theory used by Gurvich.
Entropy (298.15K) entropy 213.31   J K-1 mol-1 Gurvich limited experimental data. Theory used by Gurvich.
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.09   kJ mol-1 Gurvich limited experimental data. Theory used by Gurvich.
Heat Capacity (298.15K) heat capacity 35.77   J K-1 mol-1 Gurvich limited experimental data. Theory used by Gurvich.
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 A1 1770   VEEL5      
2 A1 760   VEEL5      
3 B2 1807   VEEL5      

vibrational zero-point energy: 2168.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AlH2 (aluminum dihydride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
13.60000 4.41000 3.33000 1966Herzberg

Calculated rotational constants for AlH2 (aluminum dihydride).
Product of moments of inertia moments of inertia
23.98655amu3Å6   1.09833755443314E-118gm3 cm6
Geometric Data
picture of aluminum dihydride

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
rAlH 1.590   1 2 1966Herzberg
aHAlH 119 2 1 3 1966Herzberg

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
H2 0.0000 1.3700 0.8070
H3 0.0000 -1.3700 0.8070

Atom - Atom Distances bond lengths
Distances in Å
  Al1 H2 H3
Al1   1.59001.5900
H2 1.5900   2.7400
H3 1.59002.7400  

Calculated geometries for AlH2 (aluminum dihydride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
H2 Al1 H3 119.000

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Al1 H2
Al1 H3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   2A1
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 2A1 C2v True           C2v 1 2
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 AlH2 (aluminum dihydride).
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 2A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for AlH2 (aluminum dihydride).

References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  

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