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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 |
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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 |
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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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