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 energy | 302.588239 |
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
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 |
Se1 | | 1.6208 | 1.6208 | 1.6208 |
O2 | 1.6208 | | 2.8074 | 2.8074 | O3 | 1.6208 | 2.8074 | | 2.8074 | O4 | 1.6208 | 2.8074 | 2.8074 | |
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