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All results from a given calculation for H3AlO3 (Aluminum hydroxide)

using model chemistry: MP2/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 MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-469.448442
Energy at 298.15K-469.452601
HF Energy-468.568145
Nuclear repulsion energy161.381448
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 MP2/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3953 3754 0.00      
2 A' 707 672 0.00      
3 A' 622 590 0.00      
4 A" 324 308 376.77      
5 A" 288 273 12.32      
6 E' 3952 3754 138.67      
6 E' 3952 3754 138.67      
7 E' 935 888 175.50      
7 E' 935 888 175.50      
8 E' 635 603 218.17      
8 E' 635 603 218.17      
9 E' 222 211 31.78      
9 E' 222 211 31.78      
10 E" 357 339 0.00      
10 E" 357 339 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9048.2 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8593.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVQZ
ABC
0.21668 0.21668 0.10834

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 1.700 0.000
O3 -1.472 -0.850 0.000
O4 1.472 -0.850 0.000
H5 -0.798 2.225 0.000
H6 -1.528 -1.804 0.000
H7 2.326 -0.421 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70021.70021.70022.36382.36382.3638
O21.70022.94482.94480.95533.82253.1481
O31.70022.94482.94483.14810.95533.8225
O41.70022.94482.94483.82253.14810.9553
H52.36380.95533.14813.82254.09424.0942
H62.36383.82250.95533.14814.09424.0942
H72.36383.14813.82250.95534.09424.0942

picture of Aluminum hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 O2 H5 123.320 Al1 O3 H6 123.320
Al1 O4 H7 123.320 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability