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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 | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/AsBr3/c2-1(3)4 | JMBNQWNFNACVCB-UHFFFAOYSA-N | BrAs(Br)Br |
| State | Conformation |
|---|---|
| 1A1 | C3V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C3v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rAsBr | 2.324 | 0.003 | 1 | 2 | 1976Rob:81-84 | rz | ||
| aBrAsBr | 99.8 | 0.2 | 2 | 1 | 3 | 1976Rob:81-84 | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.0000 | 0.0000 | 0.3010 |
| Br2 | 0.0000 | 2.2901 | -0.0946 |
| Br3 | 1.9833 | -1.1450 | -0.0946 |
| Br4 | -1.9833 | -1.1450 | -0.0946 |
| As1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| As1 | 2.3240 | 2.3240 | 2.3240 | |
| Br2 | 2.3240 | 3.9665 | 3.9665 | |
| Br3 | 2.3240 | 3.9665 | 3.9665 | |
| Br4 | 2.3240 | 3.9665 | 3.9665 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | As1 | Br3 | 117.164 | Br2 | As1 | Br4 | 117.164 | |
| Br3 | As1 | Br4 | 117.164 |
Bond descriptions
| Bond Type | Count |
|---|---|
| As-Br | 3 |
| Atom 1 | Atom 2 |
|---|---|
| As1 | Br2 |
| As1 | Br3 |
| As1 | Br4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 8.700 | 0.050 | 10.210 | 0.040 | 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 | C3v | True | C3v | 1 | 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 | C3v | True | C3v | 1 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1976Rob:81-84 | AG Robiette "Microwave spectrum and molecular structure of arsenic tribromide" J. Mol. Struct. 35, 1976, 81-84 | 10.1016/0022-2860(76)80103-2 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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