Jump to
S2C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -150.021613 |
Energy at 298.15K | -150.021607 |
HF Energy | -149.639847 |
Nuclear repulsion energy | 27.723067 |
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(T)/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.611 |
O2 |
0.000 |
0.000 |
-0.611 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -149.972396 |
Energy at 298.15K | -149.972387 |
HF Energy | -149.550851 |
Nuclear repulsion energy | 27.447165 |
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(T)/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.617 |
O2 |
0.000 |
0.000 |
-0.617 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability