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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-466.341393
Energy at 298.15K-466.345603
HF Energy-465.934961
Nuclear repulsion energy161.796251
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/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' 3708 3546 0.00      
2 A' 775 741 0.00      
3 A' 583 557 0.00      
4 A" 345 330 575.01      
5 A" 277 265 50.49      
6 E' 3709 3547 38.32      
6 E' 3709 3547 38.32      
7 E' 1048 1002 119.81      
7 E' 1048 1002 119.81      
8 E' 596 570 328.57      
8 E' 596 570 328.57      
9 E' 259 248 38.03      
9 E' 259 248 38.03      
10 E" 340 325 0.00      
10 E" 340 325 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8794.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8412.2 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 CCD/3-21G*
ABC
0.21862 0.21862 0.10931

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.688 0.000
O3 -1.461 -0.844 0.000
O4 1.461 -0.844 0.000
H5 -0.778 2.281 0.000
H6 -1.587 -1.814 0.000
H7 2.364 -0.467 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68761.68761.68762.40992.40992.4099
O21.68762.92302.92300.97813.84423.1987
O31.68762.92302.92303.19870.97813.8442
O41.68762.92302.92303.84423.19870.9781
H52.40990.97813.19873.84424.17404.1740
H62.40993.84420.97813.19874.17404.1740
H72.40993.19873.84420.97814.17404.1740

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 127.348 Al1 O3 H6 127.348
Al1 O4 H7 127.348 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability