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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 | |
| 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 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-410.45 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
349.41 | J K-1 mol-1 | webbook |
| 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 | |||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group D3h
| 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 | ||
| 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 |
| Al1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| Al1 | 2.2110 | 2.2114 | 2.2114 | |
| Br2 | 2.2110 | 3.8301 | 3.8301 | |
| Br3 | 2.2114 | 3.8301 | 3.8300 | |
| Br4 | 2.2114 | 3.8301 | 3.8300 |
Experimental Bond Angles (degrees) from cartesians
| 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
| Bond Type | Count |
|---|---|
| Al-Br | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Al1 | Br2 |
| Al1 | Br3 |
| Al1 | Br4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1' |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 10.400 | webbook |
| 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 | ||||||
| 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 | |||||
| squib | reference | DOI |
|---|---|---|
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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