Jump to
S2C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
| hartrees |
Energy at 0K | -149.989411 |
Energy at 298.15K | -149.989406 |
HF Energy | -149.626175 |
Nuclear repulsion energy | 27.854144 |
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-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.608 |
O2 |
0.000 |
0.000 |
-0.608 |
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-pVDZ
| hartrees |
Energy at 0K | -149.940758 |
Energy at 298.15K | -149.940750 |
HF Energy | -149.537970 |
Nuclear repulsion energy | 27.521889 |
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-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.615 |
O2 |
0.000 |
0.000 |
-0.615 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability