Jump to
S2C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -290.137023 |
Energy at 298.15K | -290.137651 |
HF Energy | -290.022998 |
Nuclear repulsion energy | 10.015677 |
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/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.131 |
H2 |
0.000 |
1.096 |
-0.917 |
H3 |
0.000 |
-1.096 |
-0.917 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5159 | 1.5159 |
H2 | 1.5159 | | 2.1914 | H3 | 1.5159 | 2.1914 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
92.568 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -290.108726 |
Energy at 298.15K | -290.109327 |
HF Energy | -290.016263 |
Nuclear repulsion energy | 10.238663 |
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/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.268 |
-0.663 |
H3 |
0.000 |
-1.268 |
-0.663 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4773 | 1.4773 |
H2 | 1.4773 | | 2.5365 | H3 | 1.4773 | 2.5365 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability