Jump to
S2C1
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -4.844136 |
Energy at 298.15K | -4.844755 |
HF Energy | -4.803071 |
Nuclear repulsion energy | 2.928132 |
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/CEP-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.136 |
H2 |
0.000 |
1.135 |
-0.950 |
H3 |
0.000 |
-1.135 |
-0.950 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5708 | 1.5708 |
H2 | 1.5708 | | 2.2698 | H3 | 1.5708 | 2.2698 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
92.518 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -4.831361 |
Energy at 298.15K | -4.831948 |
HF Energy | -4.799667 |
Nuclear repulsion energy | 2.998196 |
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/CEP-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.097 |
H2 |
0.000 |
1.302 |
-0.678 |
H3 |
0.000 |
-1.302 |
-0.678 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5147 | 1.5147 |
H2 | 1.5147 | | 2.6033 | H3 | 1.5147 | 2.6033 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability