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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-243.106122
Energy at 298.15K-243.107189
HF Energy-243.036739
Nuclear repulsion energy8.838312
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 MP2/aug-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 1898 1809 107.94      
2 A1 784 747 245.14      
3 B2 1926 1835 350.62      

Unscaled Zero Point Vibrational Energy (zpe) 2303.9 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 2195.4 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 MP2/aug-cc-pVTZ
ABC
13.53545 4.47480 3.36300

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.109
H2 0.000 1.367 -0.706
H3 0.000 -1.367 -0.706

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.59161.5916
H21.59162.7342
H31.59162.7342

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 118.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability