Jump to
S2C1
Geometric Data calculated at CCD/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.131 |
H2 |
0.000 |
1.095 |
-0.916 |
H3 |
0.000 |
-1.095 |
-0.916 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5146 | 1.5146 |
H2 | 1.5146 | | 2.1902 | H3 | 1.5146 | 2.1902 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
92.608 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-311G**
| hartrees |
Energy at 0K | -290.107537 |
Energy at 298.15K | -290.108139 |
HF Energy | -290.016272 |
Nuclear repulsion energy | 10.248367 |
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 CCD/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.267 |
-0.662 |
H3 |
0.000 |
-1.267 |
-0.662 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4759 | 1.4759 |
H2 | 1.4759 | | 2.5345 | H3 | 1.4759 | 2.5345 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability