Jump to
S2C1
Energy calculated at CCSD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -290.103557 |
Energy at 298.15K | -290.104179 |
HF Energy | -289.999458 |
Nuclear repulsion energy | 9.921117 |
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 CCSD(T)=FULL/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.133 |
H2 |
0.000 |
1.103 |
-0.928 |
H3 |
0.000 |
-1.103 |
-0.928 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5305 | 1.5305 |
H2 | 1.5305 | | 2.2070 | H3 | 1.5305 | 2.2070 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
92.277 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -290.076609 |
Energy at 298.15K | -290.077203 |
HF Energy | -289.992268 |
Nuclear repulsion energy | 10.132786 |
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 CCSD(T)=FULL/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.096 |
H2 |
0.000 |
1.282 |
-0.669 |
H3 |
0.000 |
-1.282 |
-0.669 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4927 | 1.4927 |
H2 | 1.4927 | | 2.5641 | H3 | 1.4927 | 2.5641 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability