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Experimental data for AlN (Aluminum nitride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/Al.N PIGFYZPCRLYGLF-UHFFFAOYSA-N [Al]#N
State Conformation
3Π 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
Hfg(298.15K) enthalpy of formation 438.80 40.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 438.40 40.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 228.43   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.27   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 32.42   J K-1 mol-1 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 Σ 747   1979HUB/HER       fundamental

vibrational zero-point energy: 373.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AlN (Aluminum nitride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.57300 0.57300 1979HUB/HER

Calculated rotational constants for AlN (Aluminum nitride).
Product of moments of inertia moments of inertia
29.41995amu Å2   4.885373E-39gm cm2
Geometric Data
picture of Aluminum nitride

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
rNAl 1.786   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
N2 0.0000 0.0000 1.7864

Atom - Atom Distances bond lengths
Distances in Å
  Al1 N2
Al1   1.7864
N2 1.7864  

Calculated geometries for AlN (Aluminum nitride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Al1 N2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3   3Π
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 3Π C∞v True           C∞v 1 1
2 1 1Σ 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 AlN (Aluminum nitride).
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 3Π C∞v True       C∞v 1 1
2 1 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for AlN (Aluminum nitride).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  

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