Jump to
S2C1
Energy calculated at MP2/aug-cc-pVDZ
| hartrees |
Energy at 0K | -4799.902145 |
Energy at 298.15K | |
HF Energy | -4799.645560 |
Nuclear repulsion energy | 277.749063 |
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 MP2/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.101 |
Se2 |
0.000 |
0.000 |
-1.101 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.2025 |
Se2 | 2.2025 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/aug-cc-pVDZ
| hartrees |
Energy at 0K | -4799.873263 |
Energy at 298.15K | -4799.869221 |
Nuclear repulsion energy | 275.124436 |
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 MP2/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.112 |
Se2 |
0.000 |
0.000 |
-1.112 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.2235 |
Se2 | 2.2235 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability