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Experimental data for AlC (Aluminum carbide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C.Al CGOMEZFCOFKDAD-UHFFFAOYSA-N [Al]=[C]
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
Hfg(298.15K) enthalpy of formation 689.52   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 223.40   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 32.05   J K-1 mol-1 webbook
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 646 655 1993Bra:2790      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
654.836 4.2933 0.531006 0.005147 1993Bra:2790

vibrational zero-point energy: 323.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AlC (Aluminum carbide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.53101   1993Bra:2790

Calculated rotational constants for AlC (Aluminum carbide).
Product of moments of inertia moments of inertia
31.74659amu Å2   5.271728E-39gm cm2
Geometric Data
picture of Aluminum carbide

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
rCAl 1.955   1 2 1993Bra:2790 re

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.9550

Atom - Atom Distances bond lengths
Distances in Å
  Al1 C2
Al1   1.9550
C2 1.9550  

Calculated geometries for AlC (Aluminum carbide).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Al1 C2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 4 1993Bra:2790 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 AlC (Aluminum carbide).
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 AlC (Aluminum carbide).

References
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squib reference DOI
1993Bra:2790 CR Brazier "First gas phase spectrum of the aluminum carbide molecule: The B 4Sigma- to X 4Sigma- system" J. Chem. Phys. 98 (4) 2790, 1993 10.1063/1.464160
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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