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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-469.058141
Energy at 298.15K-469.062374
HF Energy-468.426612
Nuclear repulsion energy158.951865
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/cc-pVDZ
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' 3926 3740 0.00      
2 A' 714 680 0.00      
3 A' 649 618 0.00      
4 A" 314 299 416.99      
5 A" 291 277 3.36      
6 E' 3925 3738 129.36      
6 E' 3925 3738 129.36      
7 E' 935 890 119.15      
7 E' 935 890 119.15      
8 E' 698 665 202.47      
8 E' 698 665 202.47      
9 E' 229 218 30.68      
9 E' 229 218 30.68      
10 E" 350 334 0.00      
10 E" 350 334 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9083.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8652.0 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/cc-pVDZ
ABC
0.21004 0.21004 0.10502

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.731 0.000
O3 -1.499 -0.866 0.000
O4 1.499 -0.866 0.000
H5 -0.849 2.189 0.000
H6 -1.471 -1.829 0.000
H7 2.320 -0.359 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.73151.73151.73152.34752.34752.3475
O21.73152.99902.99900.96413.85283.1230
O31.73152.99902.99903.12300.96413.8528
O41.73152.99902.99903.85283.12300.9641
H52.34750.96413.12303.85284.06604.0660
H62.34753.85280.96413.12304.06604.0660
H72.34753.12303.85280.96414.06604.0660

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 118.310 Al1 O3 H6 118.310
Al1 O4 H7 118.310 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability