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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/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 |
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