Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Br2Se/c1-3-2 | MNBLRJWKVLRTKV-UHFFFAOYSA-N | Br[Se]Br |
State | Conformation |
---|---|
2A1 | C2V |
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 | 291 | 1990Ste/Jen:1199-1208 | ||||||
2 | A1 | 105 | |||||||
3 | B2 | 265 |
A | B | C | reference | comment |
---|
Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C2v
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 |
---|---|
Se-Br | 2 |
Atom 1 | Atom 2 |
---|---|
Se1 | Br2 |
Se1 | Br3 |
Energy (cm-1) | Degeneracy | reference | description |
---|
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.170 | 0.050 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 2A1 | C2v | True | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 2A1 | C2v | True | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1990Ste/Jen:1199-1208 | R Steudel, D Jensen, F Baumgart "77Se-NMR and raman spectroscopic characterization of selenium dibromide (SeBr2) and its reaction with titanocene pentasulphide to give cyclic selenium sulphides of ring size 6, 7, 8, and 12" Polyhedron 9, 1990, 1199-1208 | 10.1016/S0277-5387(00)86896-5 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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