All results from a given calculation for SiH3OH (silanol)
using model chemistry: MP3/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3/daug-cc-pVTZ
| hartrees |
Energy at 0K | -366.613050 |
Energy at 298.15K | |
HF Energy | -366.209469 |
Nuclear repulsion energy | 64.685258 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/daug-cc-pVTZ
Geometric Data calculated at MP3/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.030 |
-0.533 |
0.000 |
O2 |
0.030 |
1.122 |
0.000 |
H3 |
1.448 |
-0.938 |
0.000 |
H4 |
-0.651 |
-1.075 |
1.200 |
H5 |
-0.651 |
-1.075 |
-1.200 |
H6 |
-0.810 |
1.572 |
0.000 |
Atom - Atom Distances (Å)
|
Si1 |
O2 |
H3 |
H4 |
H5 |
H6 |
Si1 | | 1.6545 | 1.4747 | 1.4823 | 1.4823 | 2.2661 |
O2 | 1.6545 | | 2.5004 | 2.5941 | 2.5941 | 0.9534 | H3 | 1.4747 | 2.5004 | | 2.4216 | 2.4216 | 3.3761 | H4 | 1.4823 | 2.5941 | 2.4216 | | 2.3995 | 2.9104 | H5 | 1.4823 | 2.5941 | 2.4216 | 2.3995 | | 2.9104 | H6 | 2.2661 | 0.9534 | 3.3761 | 2.9104 | 2.9104 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
O2 |
H6 |
118.152 |
|
O2 |
Si1 |
H3 |
105.932 |
O2 |
Si1 |
H4 |
111.462 |
|
O2 |
Si1 |
H5 |
111.462 |
H3 |
Si1 |
H4 |
109.956 |
|
H3 |
Si1 |
H5 |
109.956 |
H4 |
Si1 |
H5 |
108.071 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability