Jump to
S2C1
Energy calculated at G3
| hartrees |
Energy at 0K | -578.564417 |
Energy at 298.15K | -578.560909 |
Nuclear repulsion energy | 48.409793 |
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=FULL/6-31G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.130 |
Si2 |
0.000 |
0.000 |
-1.130 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.2601 |
Si2 | 2.2601 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at G3
| hartrees |
Energy at 0K | -578.545150 |
Energy at 298.15K | -578.541661 |
Nuclear repulsion energy | 50.542728 |
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=FULL/6-31G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.034 |
Si2 |
0.000 |
0.000 |
-1.034 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.0681 |
Si2 | 2.0681 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability