All results from a given calculation for SeO3 (selenium trioxide)
using model chemistry: CCSD(T)=FULL/aug-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/aug-cc-pVDZ
| | hartrees |
| Energy at 0K | -2625.062277 |
| Energy at 298.15K | |
| HF Energy | -2624.218106 |
| Nuclear repulsion energy | 301.370823 |
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/aug-cc-pVDZ
Geometric Data calculated at CCSD(T)=FULL/aug-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 |
1.627 |
0.000 |
| O3 |
1.409 |
-0.814 |
0.000 |
| O4 |
-1.409 |
-0.814 |
0.000 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
O4 |
| Se1 | | 1.6274 | 1.6274 | 1.6274 |
O2 | 1.6274 | | 2.8187 | 2.8187 | O3 | 1.6274 | 2.8187 | | 2.8187 | O4 | 1.6274 | 2.8187 | 2.8187 | |
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