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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-469.199721
Energy at 298.15K-469.203938
HF Energy-468.522744
Nuclear repulsion energy161.302421
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 CCD/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' 4008 3800 0.00      
2 A' 703 666 0.00      
3 A' 626 593 0.00      
4 A" 347 329 531.75      
5 A" 289 274 0.44      
6 E' 4007 3798 109.32      
6 E' 4007 3798 109.32      
7 E' 943 894 205.59      
7 E' 943 894 205.59      
8 E' 639 605 240.87      
8 E' 639 605 240.87      
9 E' 219 208 39.94      
9 E' 219 208 39.94      
10 E" 371 352 0.00      
10 E" 371 352 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9165.0 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8688.4 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 CCD/TZVP
ABC
0.21643 0.21643 0.10822

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.702 0.000
O3 -1.474 -0.851 0.000
O4 1.474 -0.851 0.000
H5 -0.803 2.218 0.000
H6 -1.520 -1.804 0.000
H7 2.323 -0.414 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70171.70171.70172.35922.35922.3592
O21.70172.94742.94740.95463.82133.1418
O31.70172.94742.94743.14180.95463.8213
O41.70172.94742.94743.82133.14180.9546
H52.35920.95463.14183.82134.08634.0863
H62.35923.82130.95463.14184.08634.0863
H72.35923.14183.82130.95464.08634.0863

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 122.776 Al1 O3 H6 122.776
Al1 O4 H7 122.776 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability