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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-469.304839
Energy at 298.15K-469.309161
HF Energy-468.475353
Nuclear repulsion energy161.447006
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=FULL/6-311G*
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' 3988 3777 0.00      
2 A' 723 685 0.00      
3 A' 643 609 0.00      
4 A" 362 343 609.77      
5 A" 294 279 0.19      
6 E' 3987 3776 110.23      
6 E' 3987 3776 110.23      
7 E' 969 918 159.93      
7 E' 969 918 159.93      
8 E' 659 624 311.37      
8 E' 659 624 311.37      
9 E' 233 221 38.13      
9 E' 233 221 38.13      
10 E" 378 358 0.00      
10 E" 378 358 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9230.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8742.5 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=FULL/6-311G*
ABC
0.21676 0.21676 0.10838

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

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 -1.470 -0.849 0.000
O4 1.470 -0.849 0.000
H5 -0.772 2.257 0.000
H6 -1.568 -1.797 0.000
H7 2.341 -0.460 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69791.69791.69792.38552.38552.3855
O21.69792.94092.94090.95353.83113.1835
O31.69792.94092.94093.18350.95353.8311
O41.69792.94092.94093.83113.18350.9535
H52.38550.95353.18353.83114.13184.1318
H62.38553.83110.95353.18354.13184.1318
H72.38553.18353.83110.95354.13184.1318

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 125.901 Al1 O3 H6 125.901
Al1 O4 H7 125.901 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability