return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-242.342344
Energy at 298.15K-242.344744
HF Energy-242.283786
Nuclear repulsion energy13.306502
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 CISD/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 A1' 1864 1754 0.00      
2 A2" 690 650 371.25      
3 E' 1881 1771 205.21      
3 E' 1881 1771 205.21      
4 E' 756 712 250.96      
4 E' 756 712 250.96      

Unscaled Zero Point Vibrational Energy (zpe) 3914.0 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 3684.3 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 CISD/3-21G
ABC
4.24985 4.24985 2.12492

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.485 0.000
H3 1.286 -0.743 0.000
H4 -1.286 -0.743 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.48541.48541.4854
H21.48542.57272.5727
H31.48542.57272.5727
H41.48542.57272.5727

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability