Jump to
S2C1
Energy calculated at MP4=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -290.284744 |
Energy at 298.15K | -290.285384 |
HF Energy | -290.032104 |
Nuclear repulsion energy | 10.033099 |
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 MP4=FULL/aug-cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.132 |
H2 |
0.000 |
1.086 |
-0.922 |
H3 |
0.000 |
-1.086 |
-0.922 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5136 | 1.5136 |
H2 | 1.5136 | | 2.1722 | H3 | 1.5136 | 2.1722 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.710 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -290.251487 |
Energy at 298.15K | -290.252102 |
HF Energy | -290.025512 |
Nuclear repulsion energy | 10.259341 |
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 MP4=FULL/aug-cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.094 |
H2 |
0.000 |
1.267 |
-0.660 |
H3 |
0.000 |
-1.267 |
-0.660 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4743 | 1.4743 |
H2 | 1.4743 | | 2.5337 | H3 | 1.4743 | 2.5337 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability