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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-468.709781
Energy at 298.15K-468.713641
HF Energy-468.308263
Nuclear repulsion energy159.445467
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 MP2/6-31G
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' 3961 3790 0.00      
2 A' 733 702 0.00      
3 A' 429 410 0.00      
4 A" 393 376 921.75      
5 A" 290 277 2.32      
6 E' 3961 3790 158.25      
6 E' 3961 3790 158.25      
7 E' 975 933 137.76      
7 E' 975 933 137.76      
8 E' 427 409 371.54      
8 E' 427 409 371.54      
9 E' 250 239 71.63      
9 E' 250 239 71.63      
10 E" 348 333 0.00      
10 E" 348 333 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8863.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8480.2 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 MP2/6-31G
ABC
0.21078 0.21078 0.10539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.711 0.000
O3 -1.481 -0.855 0.000
O4 1.481 -0.855 0.000
H5 -0.580 2.475 0.000
H6 -1.853 -1.740 0.000
H7 2.433 -0.735 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71061.71061.71062.54202.54202.5420
O21.71062.96292.96290.95963.91673.4499
O31.71062.96292.96293.44990.95963.9167
O41.71062.96292.96293.91673.44990.9596
H52.54200.95963.44993.91674.40284.4028
H62.54203.91670.95963.44994.40284.4028
H72.54203.44993.91670.95964.40284.4028

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 142.784 Al1 O3 H6 142.784
Al1 O4 H7 142.784 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability