Jump to
S2C1
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -150.234405 |
Energy at 298.15K | -150.234401 |
HF Energy | -149.687656 |
Nuclear repulsion energy | 28.081433 |
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 CCSD(T)=FULL/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.603 |
O2 |
0.000 |
0.000 |
-0.603 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -150.187108 |
Energy at 298.15K | -150.187101 |
HF Energy | -149.598974 |
Nuclear repulsion energy | 27.801017 |
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 CCSD(T)=FULL/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.609 |
O2 |
0.000 |
0.000 |
-0.609 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability