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Experimental data for SeO3 (selenium trioxide)

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INChI INChIKey SMILES IUPAC name
InChI=1S/O3Se/c1-4(2)3 VFLXBUJKRRJAKY-UHFFFAOYSA-N [O][Se]([O])[O]
State Conformation
1A1' D3H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
0.2466 1978Bra/Edw:158

Calculated vibrational frequencies for SeO3 (selenium trioxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.24660   1978Bra/Edw:158

Calculated rotational constants for SeO3 (selenium trioxide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of selenium trioxide

Point Group D3h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rSeO 1.688 0.000 1 2 1978Bra/Edw:158

Cartesians
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

Atom - Atom Distances bond lengths
Distances in Å
  Se1 O2 O3 O4
Se1   1.68781.68781.6878
O2 1.6878   2.92342.9234
O3 1.68782.9234   2.9234
O4 1.68782.92342.9234  

Calculated geometries for SeO3 (selenium trioxide).

Experimental Bond Angles (degrees) from cartesians bond angles

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


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O=Se 3

Connectivity
Atom 1 Atom 2
Se1 O2
Se1 O3
Se1 O4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for SeO3 (selenium trioxide).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for SeO3 (selenium trioxide).

References
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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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