All results from a given calculation for SeO3 (selenium trioxide)
using model chemistry: CCSD(T)=FULL/TZVP
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/TZVP
| | hartrees |
| Energy at 0K | -2625.296117 |
| Energy at 298.15K | |
| HF Energy | -2624.287566 |
| Nuclear repulsion energy | 304.975871 |
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/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Point Group is D3h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.000 |
| O2 |
0.000 |
1.608 |
0.000 |
| O3 |
1.393 |
-0.804 |
0.000 |
| O4 |
-1.393 |
-0.804 |
0.000 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
| Se1 | | 1.6082 | 1.6082 | 1.6082 |
O2 | 1.6082 | | 2.7854 | 2.7854 | O3 | 1.6082 | 2.7854 | | 2.7854 | O4 | 1.6082 | 2.7854 | 2.7854 | |
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