Jump to
S2C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -150.001505 |
Energy at 298.15K | -150.001503 |
HF Energy | -149.657807 |
Nuclear repulsion energy | 28.464932 |
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 CISD/6-311G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.595 |
O2 |
0.000 |
0.000 |
-0.595 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -149.942077 |
Energy at 298.15K | -149.942074 |
HF Energy | -149.571931 |
Nuclear repulsion energy | 28.355739 |
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 CISD/6-311G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.597 |
O2 |
0.000 |
0.000 |
-0.597 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability