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

using model chemistry: MP3=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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-469.344659
Energy at 298.15K-469.348928
HF Energy-468.496159
Nuclear repulsion energy162.108398
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 MP3=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' 4083 4083 0.00      
2 A' 721 721 0.00      
3 A' 635 635 0.00      
4 A" 349 349 522.67      
5 A" 290 290 8.73      
6 E' 4082 4082 106.58      
6 E' 4082 4082 106.58      
7 E' 973 973 183.78      
7 E' 973 973 183.78      
8 E' 649 649 249.87      
8 E' 649 649 249.87      
9 E' 231 231 39.67      
9 E' 231 231 39.67      
10 E" 361 361 0.00      
10 E" 361 361 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9336.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9336.1 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 MP3=FULL/6-311G**
ABC
0.21858 0.21858 0.10929

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=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 1.694 0.000
O3 -1.467 -0.847 0.000
O4 1.467 -0.847 0.000
H5 -0.800 2.204 0.000
H6 -1.509 -1.795 0.000
H7 2.309 -0.409 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69351.69351.69352.34512.34512.3451
O21.69352.93322.93320.94923.80103.1231
O31.69352.93322.93333.12310.94923.8010
O41.69352.93322.93333.80103.12310.9492
H52.34510.94923.12313.80104.06184.0618
H62.34513.80100.94923.12314.06184.0618
H72.34513.12313.80100.94924.06184.0618

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 122.562 Al1 O3 H6 122.562
Al1 O4 H7 122.562 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability