Jump to
S2C1
Energy calculated at CID/3-21G*
| hartrees |
Energy at 0K | -4777.627488 |
Energy at 298.15K | |
HF Energy | -4777.396769 |
Nuclear repulsion energy | 282.301130 |
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 CID/3-21G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.083 |
Se2 |
0.000 |
0.000 |
-1.083 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.1669 |
Se2 | 2.1669 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/3-21G*
| hartrees |
Energy at 0K | -4777.592812 |
Energy at 298.15K | -4777.588837 |
Nuclear repulsion energy | 280.928672 |
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 CID/3-21G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
1.089 |
Se2 |
0.000 |
0.000 |
-1.089 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
Se1 | | 2.1775 |
Se2 | 2.1775 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability