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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-469.491270
Energy at 298.15K-469.495403
HF Energy-468.547094
Nuclear repulsion energy161.708156
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/aug-cc-pVTZ
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' 3961 3769 0.00      
2 A' 703 669 0.00      
3 A' 589 560 0.00      
4 A" 340 323 385.23      
5 A" 305 290 1.75      
6 E' 3962 3769 134.10      
6 E' 3962 3769 134.10      
7 E' 937 892 175.84      
7 E' 937 892 175.84      
8 E' 614 584 210.25      
8 E' 614 584 210.25      
9 E' 203 193 34.58      
9 E' 203 193 34.58      
10 E" 369 351 0.00      
10 E" 369 351 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9033.8 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8594.7 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=FULL/aug-cc-pVTZ
ABC
0.21760 0.21760 0.10880

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.697 0.000
O3 -1.470 -0.848 0.000
O4 1.470 -0.848 0.000
H5 -0.803 2.213 0.000
H6 -1.515 -1.802 0.000
H7 2.318 -0.411 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69701.69701.69702.35432.35432.3543
O21.69702.93922.93920.95443.81283.1335
O31.69702.93922.93923.13350.95443.8128
O41.69702.93922.93923.81283.13350.9544
H52.35430.95443.13353.81284.07774.0777
H62.35433.81280.95443.13354.07774.0777
H72.35433.13353.81280.95444.07774.0777

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 122.746 Al1 O3 H6 122.746
Al1 O4 H7 122.746 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability