Jump to
S2C1
Energy calculated at CCD/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -290.169476 |
Energy at 298.15K | -290.170116 |
HF Energy | -290.032151 |
Nuclear repulsion energy | 10.013798 |
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/aug-cc-pV(T+d)Z
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 |
-0.918 |
H3 |
0.000 |
-1.095 |
-0.918 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5163 | 1.5163 |
H2 | 1.5163 | | 2.1893 | H3 | 1.5163 | 2.1893 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
92.431 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -290.137286 |
Energy at 298.15K | -290.137906 |
HF Energy | -290.025472 |
Nuclear repulsion energy | 10.224291 |
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/aug-cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.271 |
-0.663 |
H3 |
0.000 |
-1.271 |
-0.663 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4793 | 1.4793 |
H2 | 1.4793 | | 2.5416 | H3 | 1.4793 | 2.5416 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability