All results from a given calculation for H3AlO3 (Aluminum hydroxide)
using model chemistry: CCSD(T)/aug-cc-pVQZ
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(T)/aug-cc-pVQZ
| hartrees |
Energy at 0K | -469.477817 |
Energy at 298.15K | |
HF Energy | -468.568489 |
Nuclear repulsion energy | 161.679508 |
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(T)/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ
Point Group is C3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Al1 |
0.000 |
0.000 |
0.000 |
O2 |
0.000 |
1.697 |
0.000 |
O3 |
-1.469 |
-0.848 |
0.000 |
O4 |
1.469 |
-0.848 |
0.000 |
H5 |
-0.797 |
2.222 |
0.000 |
H6 |
-1.525 |
-1.801 |
0.000 |
H7 |
2.323 |
-0.420 |
0.000 |
Atom - Atom Distances (Å)
|
Al1 |
O2 |
O3 |
O4 |
H5 |
H6 |
H7 |
Al1 | | 1.6968 | 1.6968 | 1.6968 | 2.3603 | 2.3603 | 2.3603 |
O2 | 1.6968 | | 2.9389 | 2.9389 | 0.9545 | 3.8161 | 3.1427 | O3 | 1.6968 | 2.9389 | | 2.9389 | 3.1427 | 0.9545 | 3.8161 | O4 | 1.6968 | 2.9389 | 2.9389 | | 3.8161 | 3.1427 | 0.9545 | H5 | 2.3603 | 0.9545 | 3.1427 | 3.8161 | | 4.0882 | 4.0882 | H6 | 2.3603 | 3.8161 | 0.9545 | 3.1427 | 4.0882 | | 4.0882 | H7 | 2.3603 | 3.1427 | 3.8161 | 0.9545 | 4.0882 | 4.0882 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Al1 |
O2 |
H5 |
123.352 |
|
Al1 |
O3 |
H6 |
123.352 |
Al1 |
O4 |
H7 |
123.352 |
|
O2 |
Al1 |
O3 |
120.000 |
O2 |
Al1 |
O4 |
120.000 |
|
O3 |
Al1 |
O4 |
120.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability