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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-466.246081
Energy at 298.15K-466.249957
HF Energy-465.852623
Nuclear repulsion energy161.110348
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 QCISD/3-21G
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' 3758 3643 0.00      
2 A' 781 757 0.00      
3 A' 509 494 0.00      
4 A" 314 304 585.24      
5 A" 250 242 173.47      
6 E' 3760 3644 53.39      
6 E' 3760 3644 53.39      
7 E' 1039 1007 92.71      
7 E' 1039 1007 92.71      
8 E' 527 511 337.12      
8 E' 527 511 337.12      
9 E' 280 271 45.96      
9 E' 280 271 45.96      
10 E" 263 255 0.00      
10 E" 263 255 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8673.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8406.2 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 QCISD/3-21G
ABC
0.21633 0.21633 0.10816

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.693 0.000
O3 -1.466 -0.846 0.000
O4 1.466 -0.846 0.000
H5 -0.708 2.362 0.000
H6 -1.692 -1.794 0.000
H7 2.399 -0.568 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69261.69261.69262.46562.46562.4656
O21.69262.93172.93170.97413.87523.2965
O31.69262.93172.93173.29650.97413.8752
O41.69262.93172.93173.87523.29650.9741
H52.46560.97413.29653.87524.27064.2706
H62.46563.87520.97413.29654.27064.2706
H72.46563.29653.87520.97414.27064.2706

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 133.399 Al1 O3 H6 133.399
Al1 O4 H7 133.399 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability