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II.A.1. (XV.A.)

Listing of experimental data for AlN (Aluminum nitride)

INChI SMILES IUPAC name
InChI=1/Al.N [Al]#N
State Conformation
3Πi 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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 747 1979HUB/HER       fundamental

vibrational zero-point energy: 373.5 cm-1
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   3Πi
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for AlN (Aluminum nitride).
Electric quadrupole moment quadrupole
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  
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027

Got a better number? Please email us at cccbdb@nist.gov


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