Jump to
S2C1
Energy calculated at QCISD/cc-pVTZ
| hartrees |
Energy at 0K | -2475.167236 |
Energy at 298.15K | |
HF Energy | -2474.730957 |
Nuclear repulsion energy | 88.087657 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at QCISD/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.311 |
O2 |
0.000 |
0.000 |
-1.323 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/cc-pVTZ
| hartrees |
Energy at 0K | -2475.129539 |
Energy at 298.15K | -2475.127065 |
Nuclear repulsion energy | 87.474098 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at QCISD/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.313 |
O2 |
0.000 |
0.000 |
-1.332 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability