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All results from a given calculation for SeO3 (selenium trioxide)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-2624.953387
Energy at 298.15K 
HF Energy-2624.175682
Nuclear repulsion energy302.588239
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVDZ
ABC
0.26745 0.26745 0.13372

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.000
O2 0.000 1.621 0.000
O3 1.404 -0.810 0.000
O4 -1.404 -0.810 0.000

Atom - Atom Distances (Å)
  Se1 O2 O3 O4
Se11.62081.62081.6208
O21.62082.80742.8074
O31.62082.80742.8074
O41.62082.80742.8074

picture of selenium trioxide state 1 conformation 1
More geometry information
Calculated 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
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability