Jump to
S2C1
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -150.111259 |
Energy at 298.15K | -150.111256 |
HF Energy | -149.676231 |
Nuclear repulsion energy | 28.198739 |
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/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.601 |
O2 |
0.000 |
0.000 |
-0.601 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD/cc-pVTZ
| hartrees |
Energy at 0K | -150.058729 |
Energy at 298.15K | -150.058725 |
HF Energy | -149.588962 |
Nuclear repulsion energy | 28.008324 |
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/cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.605 |
O2 |
0.000 |
0.000 |
-0.605 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability