return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for AlBr3 (Aluminum Bromide)

22 02 02 11 45
Other names
aluminum tribromide;
INChI INChIKey SMILES IUPAC name
InChI=1S/Al.3BrH/h;3*1H/q+3;;;/p-3 Br[Al](Br)Br
State Conformation
1A1' D3H
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 -410.45   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 349.41   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 A1' 228   2012Var/Kol:879-893      
2 A2" 176          
3 E' 503          
4 E' 93          

vibrational zero-point energy: 798.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for AlBr3 (Aluminum Bromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for AlBr3 (Aluminum Bromide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Aluminum Bromide

Point Group D3h


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
rAlBr 2.211 0.007 1 2 2012Var/Kol:879-893
aBrAlBr 120 2 1 3 2012Var/Kol:879-893 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
Al1 0.0000 0.0000 0.0000
Br2 2.2110 0.0000 0.0000
Br3 -1.1060 1.9150 0.0000
Br4 -1.1060 -1.9150 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Al1 Br2 Br3 Br4
Al1   2.21102.21142.2114
Br2 2.2110   3.83013.8301
Br3 2.21143.8301   3.8300
Br4 2.21143.83013.8300  

Calculated geometries for AlBr3 (Aluminum Bromide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 Al1 Br3 120.008 Br2 Al1 Br4 120.008
Br3 Al1 Br4 119.983

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Al-Br 3

Connectivity
Atom 1 Atom 2
Al1 Br2
Al1 Br3
Al1 Br4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.400       webbook
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 1A1' D3h True           D3h 0 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 AlBr3 (Aluminum Bromide).
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 1A1' D3h True       D3h 0 1

Calculated electric quadrupole moments for AlBr3 (Aluminum Bromide).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]


Browse
PreviousNext