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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-469.228694
Energy at 298.15K-469.232831
HF Energy-468.521260
Nuclear repulsion energy160.572694
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 MP4/TZVP
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' 3929 3784        
2 A' 686 660        
3 A' 625 602        
4 A" 325 313        
5 A" 284 273        
6 E' 3929 3783        
6 E' 3929 3783        
7 E' 924 890        
7 E' 924 889        
8 E' 642 618        
8 E' 640 616        
9 E' 216 208        
9 E' 213 205        
10 E" 362 349        
10 E" 362 349        

Unscaled Zero Point Vibrational Energy (zpe) 8993.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8660.1 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 MP4/TZVP
ABC
0.21452 0.21452 0.10726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.711 0.000
O3 -1.482 -0.855 0.000
O4 1.482 -0.855 0.000
H5 -0.824 2.203 0.000
H6 -1.496 -1.815 0.000
H7 2.320 -0.388 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71081.71081.71082.35182.35182.3518
O21.71082.96322.96320.95973.82983.1280
O31.71082.96322.96323.12800.95973.8298
O41.71082.96322.96323.82983.12800.9597
H52.35180.95973.12803.82984.07344.0734
H62.35183.82980.95973.12804.07344.0734
H72.35183.12803.82980.95974.07344.0734

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 120.839 Al1 O3 H6 120.839
Al1 O4 H7 120.839 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability