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

using model chemistry: CCD/6-31G

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/6-31G
 hartrees
Energy at 0K-468.713287
Energy at 298.15K-468.717154
HF Energy-468.309447
Nuclear repulsion energy159.945706
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/6-31G
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' 3998 3836 0.00      
2 A' 740 710 0.00      
3 A' 408 391 0.00      
4 A" 410 393 972.27      
5 A" 295 283 1.30      
6 E' 3998 3836 138.35      
6 E' 3998 3836 138.35      
7 E' 984 944 154.27      
7 E' 984 944 154.27      
8 E' 414 397 377.68      
8 E' 414 397 377.68      
9 E' 252 242 83.42      
9 E' 252 242 83.42      
10 E" 356 341 0.00      
10 E" 356 341 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8928.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8566.6 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/6-31G
ABC
0.21203 0.21203 0.10602

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.704 0.000
O3 -1.476 -0.852 0.000
O4 1.476 -0.852 0.000
H5 -0.544 2.491 0.000
H6 -1.886 -1.716 0.000
H7 2.429 -0.775 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70411.70411.70412.55002.55002.5500
O21.70412.95162.95160.95673.90593.4710
O31.70412.95162.95163.47100.95673.9059
O41.70412.95162.95163.90593.47100.9567
H52.55000.95673.47103.90594.41674.4167
H62.55003.90590.95673.47104.41674.4167
H72.55003.47103.90590.95674.41674.4167

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 145.380 Al1 O3 H6 145.380
Al1 O4 H7 145.380 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability