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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-243.648031
Energy at 298.15K-243.650414
HF Energy-243.587672
Nuclear repulsion energy13.270400
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/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' 1811 1740 0.00      
2 A2" 681 655 355.83      
3 E' 1833 1762 236.35      
3 E' 1833 1762 236.35      
4 E' 746 717 246.47      
4 E' 746 717 246.47      

Unscaled Zero Point Vibrational Energy (zpe) 3824.7 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3676.0 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 QCISD/3-21G*
ABC
4.22682 4.22682 2.11341

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.624 0.000
H3 1.407 -0.812 0.000
H4 -1.407 -0.812 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.62431.62431.6243
H21.62432.81332.8133
H31.62432.81332.8133
H41.62432.81332.8133

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