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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/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1 | [O-]Br(=O)=O |
| 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 | ||||
| 1 | A1 | 790 | 1984Moh/Rav:8-14 | ||||||
| 2 | A1 | 360 | |||||||
| 3 | E | 835 | |||||||
| 4 | E | 413 | |||||||
| 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 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| O=Br | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Br1 | O2 |
| Br1 | O3 |
| Br1 | O4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| 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 |
|---|---|---|
| 1984Moh/Rav:8-14 | S Mohan, KG Ravikumar "Vibrational spectra and normal coordinate treatment of bromate ion" Indian Journal of Physics 58B, 8-14, 1984 |
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