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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-466.336878
Energy at 298.15K-466.341041
HF Energy-465.934437
Nuclear repulsion energy161.468325
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 MP2/3-21G*
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' 3704 3523 0.00      
2 A' 768 730 0.00      
3 A' 580 552 0.00      
4 A" 330 314 534.77      
5 A" 273 259 68.29      
6 E' 3704 3524 60.71      
6 E' 3704 3524 60.71      
7 E' 1039 988 108.58      
7 E' 1039 988 108.58      
8 E' 596 567 315.54      
8 E' 596 567 315.54      
9 E' 259 246 35.86      
9 E' 259 246 35.86      
10 E" 333 316 0.00      
10 E" 333 316 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8757.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8331.0 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 MP2/3-21G*
ABC
0.21774 0.21774 0.10887

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.692 0.000
O3 -1.465 -0.846 0.000
O4 1.465 -0.846 0.000
H5 -0.789 2.271 0.000
H6 -1.572 -1.819 0.000
H7 2.362 -0.452 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69191.69191.69192.40482.40482.4048
O21.69192.93052.93050.97943.84743.1898
O31.69192.93052.93053.18980.97943.8474
O41.69192.93052.93053.84743.18980.9794
H52.40480.97943.18983.84744.16524.1652
H62.40483.84740.97943.18984.16524.1652
H72.40483.18983.84740.97944.16524.1652

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 126.284 Al1 O3 H6 126.284
Al1 O4 H7 126.284 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability