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

using model chemistry: MP2/CEP-121G*

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-121G*
 hartrees
Energy at 0K-51.549435
Energy at 298.15K-51.553668
HF Energy-50.929851
Nuclear repulsion energy53.658406
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-121G*
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 3691 0.00      
2 A' 705 672 0.00      
3 A' 659 628 0.00      
4 A" 330 315 521.70      
5 A" 287 274 5.65      
6 E' 3872 3689 112.25      
6 E' 3872 3689 112.25      
7 E' 918 874 167.81      
7 E' 918 874 167.81      
8 E' 700 667 246.29      
8 E' 700 667 246.29      
9 E' 219 209 37.68      
9 E' 219 209 37.68      
10 E" 368 350 0.00      
10 E" 368 350 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9003.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8578.7 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-121G*
ABC
0.21337 0.21337 0.10668

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.716 0.000
O3 -1.486 -0.858 0.000
O4 1.486 -0.858 0.000
H5 -0.840 2.198 0.000
H6 -1.483 -1.827 0.000
H7 2.324 -0.371 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71581.71581.71582.35322.35322.3532
O21.71582.97192.97190.96893.84073.1234
O31.71582.97192.97193.12340.96893.8407
O41.71582.97192.97193.84073.12340.9689
H52.35320.96893.12343.84074.07594.0759
H62.35323.84070.96893.12344.07594.0759
H72.35323.12343.84070.96894.07594.0759

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 119.847 Al1 O3 H6 119.847
Al1 O4 H7 119.847 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability