Jump to
S2C1
Energy calculated at QCISD/cc-pV(T+d)Z
| hartrees |
Energy at 0K | -290.169625 |
Energy at 298.15K | -290.170251 |
HF Energy | -290.032074 |
Nuclear repulsion energy | 10.007756 |
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/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 |
1.097 |
-0.917 |
H3 |
0.000 |
-1.097 |
-0.917 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5171 | 1.5171 |
H2 | 1.5171 | | 2.1931 | H3 | 1.5171 | 2.1931 | |
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/cc-pV(T+d)Z
| hartrees |
Energy at 0K | -290.137157 |
Energy at 298.15K | -290.137756 |
HF Energy | -290.025170 |
Nuclear repulsion energy | 10.218244 |
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/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 |
-0.664 |
H3 |
0.000 |
-1.271 |
-0.664 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4802 | 1.4802 |
H2 | 1.4802 | | 2.5412 | H3 | 1.4802 | 2.5412 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability