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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-469.357707
Energy at 298.15K-469.361872
HF Energy-468.554700
Nuclear repulsion energy161.646942
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/Def2TZVPP
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' 3959 3767 0.00      
2 A' 709 674 0.00      
3 A' 632 602 0.00      
4 A" 317 302 396.08      
5 A" 288 274 0.86      
6 E' 3958 3766 134.24      
6 E' 3958 3766 134.24      
7 E' 937 891 161.08      
7 E' 937 891 161.08      
8 E' 650 618 221.91      
8 E' 650 618 221.91      
9 E' 225 214 31.65      
9 E' 225 214 31.65      
10 E" 354 336 0.00      
10 E" 354 336 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9074.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8634.6 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 MP2/Def2TZVPP
ABC
0.21749 0.21749 0.10874

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.698 0.000
O3 -1.471 -0.849 0.000
O4 1.471 -0.849 0.000
H5 -0.811 2.203 0.000
H6 -1.503 -1.804 0.000
H7 2.314 -0.399 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69801.69801.69802.34792.34792.3479
O21.69802.94112.94110.95573.81093.1228
O31.69802.94112.94113.12270.95573.8109
O41.69802.94112.94113.81093.12270.9557
H52.34790.95573.12273.81094.06674.0667
H62.34793.81090.95573.12274.06674.0667
H72.34793.12283.81090.95574.06674.0667

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 121.919 Al1 O3 H6 121.919
Al1 O4 H7 121.919 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability