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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-469.165146
Energy at 298.15K-469.169333
HF Energy-468.494901
Nuclear repulsion energy161.221364
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 MP2/6-311G**
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' 4003 3803 0.00      
2 A' 705 670 0.00      
3 A' 630 599 0.00      
4 A" 328 312 485.62      
5 A" 285 271 13.50      
6 E' 4001 3802 120.23      
6 E' 4001 3802 120.23      
7 E' 952 905 164.04      
7 E' 952 905 164.04      
8 E' 646 614 234.87      
8 E' 646 614 234.87      
9 E' 229 217 37.78      
9 E' 229 217 37.78      
10 E" 350 333 0.00      
10 E" 350 333 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9153.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8697.4 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 MP2/6-311G**
ABC
0.21624 0.21624 0.10812

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.704 0.000
O3 -1.476 -0.852 0.000
O4 1.476 -0.852 0.000
H5 -0.819 2.196 0.000
H6 -1.493 -1.807 0.000
H7 2.311 -0.389 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70391.70391.70392.34362.34362.3436
O21.70392.95122.95120.95513.81493.1180
O31.70392.95122.95123.11800.95513.8149
O41.70392.95122.95123.81493.11800.9551
H52.34360.95513.11803.81494.05924.0592
H62.34363.81490.95513.11804.05924.0592
H72.34363.11803.81490.95514.05924.0592

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 121.014 Al1 O3 H6 121.014
Al1 O4 H7 121.014 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability