| |
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/O3Se/c1-4(2)3 | VFLXBUJKRRJAKY-UHFFFAOYSA-N | [O][Se]([O])[O] |
| State | Conformation |
|---|---|
| 1A1' | D3H |
| 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 | ||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 0.2466 | 1978Bra/Edw:158 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.24660 | 1978Bra/Edw:158 |
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 | |||||
| rSeO | 1.688 | 0.000 | 1 | 2 | 1978Bra/Edw:158 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.0000 | 0.0000 | 0.0000 |
| O2 | 0.0000 | 1.6878 | 0.0000 |
| O3 | 1.4617 | -0.8439 | 0.0000 |
| O4 | -1.4617 | -0.8439 | 0.0000 |
| Se1 | O2 | O3 | O4 | |
|---|---|---|---|---|
| Se1 | 1.6878 | 1.6878 | 1.6878 | |
| O2 | 1.6878 | 2.9234 | 2.9234 | |
| O3 | 1.6878 | 2.9234 | 2.9234 | |
| O4 | 1.6878 | 2.9234 | 2.9234 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Se1 | O3 | 120.000 | O2 | Se1 | O4 | 120.000 | |
| O3 | Se1 | O4 | 120.000 |
Bond descriptions
| Bond Type | Count |
|---|---|
| O=Se | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Se1 | O2 |
| Se1 | O3 |
| Se1 | O4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1' |
| 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 | ||||||
| 1 | 2 | 1A1 | C2v | False | 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 | 1A1' | D3h | True | D3h | 0 | 1 | |||||
| 1 | 2 | 1A1 | C2v | False | C2v | 1 | 2 | |||||
| squib | reference | DOI |
|---|---|---|
| 1978Bra/Edw:158 | N J Brassington, HGM Edwards, DA Long, M. Skinner "The Pure Rotational Raman Spectrum of Se03" J. RAMAN SPECT., 7(3), 1978, 158-160 | 10.1002/jrs.1250070310 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |