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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-51.503311
Energy at 298.15K-51.507494
HF Energy-50.920200
Nuclear repulsion energy53.582888
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/CEP-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' 3873 3677 0.00      
2 A' 687 652 0.00      
3 A' 652 619 0.00      
4 A" 338 321 534.28      
5 A" 287 272 1.42      
6 E' 3873 3677 113.08      
6 E' 3873 3677 113.08      
7 E' 904 858 168.35      
7 E' 904 858 168.35      
8 E' 687 653 248.67      
8 E' 687 653 248.67      
9 E' 212 202 40.00      
9 E' 212 202 40.00      
10 E" 374 355 0.00      
10 E" 374 355 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8969.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8515.5 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/CEP-31G*
ABC
0.21304 0.21304 0.10652

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.718 0.000
O3 -1.488 -0.859 0.000
O4 1.488 -0.859 0.000
H5 -0.853 2.187 0.000
H6 -1.468 -1.833 0.000
H7 2.321 -0.355 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71781.71781.71782.34802.34802.3480
O21.71782.97532.97530.97393.84193.1117
O31.71782.97532.97533.11170.97393.8419
O41.71782.97532.97533.84193.11170.9739
H52.34800.97393.11173.84194.06684.0668
H62.34803.84190.97393.11174.06684.0668
H72.34803.11173.84190.97394.06684.0668

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 118.831 Al1 O3 H6 118.831
Al1 O4 H7 118.831 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability