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All results from a given calculation for AlH2 (aluminum dihydride)

using model chemistry: TPSSh/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at TPSSh/cc-pVTZ
 hartrees
Energy at 0K-243.586770
Energy at 298.15K-243.587829
HF Energy-243.586770
Nuclear repulsion energy8.779550
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 TPSSh/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 1835 1777 88.14      
2 A1 765 740 202.09      
3 B2 1872 1812 329.37      

Unscaled Zero Point Vibrational Energy (zpe) 2235.7 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2164.9 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 TPSSh/cc-pVTZ
ABC
13.18624 4.43519 3.31889

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.110
H2 0.000 1.373 -0.716
H3 0.000 -1.373 -0.716

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.60231.6023
H21.60232.7464
H31.60232.7464

picture of aluminum dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Al1 H3 117.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability