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All results from a given calculation for AlH3 (aluminum trihydride)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-243.709615
Energy at 298.15K-243.712070
HF Energy-243.618979
Nuclear repulsion energy13.649727
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 1973 1850 0.00      
2 A2" 728 683 383.56      
3 E' 1987 1863 259.39      
3 E' 1987 1863 259.39      
4 E' 813 762 239.24      
4 E' 813 762 239.24      

Unscaled Zero Point Vibrational Energy (zpe) 4151.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3892.0 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 CCD/6-31G**
ABC
4.47191 4.47191 2.23596

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.579 0.000
H3 1.368 -0.790 0.000
H4 -1.368 -0.790 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.57911.57911.5791
H21.57912.73512.7351
H31.57912.73512.7351
H41.57912.73512.7351

picture of aluminum trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Al1 H3 120.000 H2 Al1 H4 120.000
H3 Al1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability