Jump to
S2C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -577.862693 |
Energy at 298.15K | |
HF Energy | -577.700852 |
Nuclear repulsion energy | 47.859343 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.081 |
Si2 |
0.000 |
0.000 |
-1.081 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.1618 |
Si2 | 2.1618 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -577.826161 |
Energy at 298.15K | |
HF Energy | -577.634843 |
Nuclear repulsion energy | 50.364708 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.029 |
Si2 |
0.000 |
0.000 |
-1.029 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si1 | | 2.0572 |
Si2 | 2.0572 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability