All results from a given calculation for H3AlO3 (Aluminum hydroxide)
using model chemistry: CCSD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3H |
1A' |
Energy calculated at CCSD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -469.377829 |
Energy at 298.15K | |
HF Energy | -468.548017 |
Nuclear repulsion energy | 161.557403 |
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 CCSD/daug-cc-pVTZ
Geometric Data calculated at CCSD/daug-cc-pVTZ
Point Group is C3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
1.698 |
0.000 |
O3 |
-1.471 |
-0.849 |
0.000 |
O4 |
1.471 |
-0.849 |
0.000 |
H5 |
-0.796 |
2.223 |
0.000 |
H6 |
-1.527 |
-1.801 |
0.000 |
H7 |
2.324 |
-0.422 |
0.000 |
Atom - Atom Distances (Å)
|
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
Al1 | | 1.6983 | 1.6983 | 1.6983 | 2.3618 | 2.3618 | 2.3618 |
O2 | 1.6983 | | 2.9416 | 2.9416 | 0.9540 | 3.8185 | 3.1458 | O3 | 1.6983 | 2.9416 | | 2.9416 | 3.1458 | 0.9540 | 3.8185 | O4 | 1.6983 | 2.9416 | 2.9416 | | 3.8185 | 3.1458 | 0.9540 | H5 | 2.3618 | 0.9540 | 3.1458 | 3.8185 | | 4.0907 | 4.0907 | H6 | 2.3618 | 3.8185 | 0.9540 | 3.1458 | 4.0907 | | 4.0907 | H7 | 2.3618 | 3.1458 | 3.8185 | 0.9540 | 4.0907 | 4.0907 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Al1 |
O2 |
H5 |
123.400 |
|
Al1 |
O3 |
H6 |
123.400 |
Al1 |
O4 |
H7 |
123.400 |
|
O2 |
Al1 |
O3 |
120.000 |
O2 |
Al1 |
O4 |
120.000 |
|
O3 |
Al1 |
O4 |
120.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability