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

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-243.763363
Energy at 298.15K-243.765806
HF Energy-243.644290
Nuclear repulsion energy13.593516
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 QCISD(T)/cc-pVTZ
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' 1940 1840        
2 A2" 717 681        
3 E' 1946 1846        
3 E' 1946 1846        
4 E' 792 751        
4 E' 792 751        

Unscaled Zero Point Vibrational Energy (zpe) 4066.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3857.4 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 QCISD(T)/cc-pVTZ
ABC
4.43647 4.43647 2.21824

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.585 0.000
H3 1.373 -0.793 0.000
H4 -1.373 -0.793 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.58541.58541.5854
H21.58542.74602.7460
H31.58542.74602.7460
H41.58542.74602.7460

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