Jump to
S2C1
Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
Geometric Data calculated at QCISD/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G(2df,p)
| hartrees |
Energy at 0K | -577.881101 |
Energy at 298.15K | -577.879821 |
Nuclear repulsion energy | 49.717918 |
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 QCISD/6-31G(2df,p)
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.043 |
Si2 |
0.000 |
0.000 |
-1.043 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.0861 |
Si2 | 2.0861 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability