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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-243.078495
Energy at 298.15K-243.079561
HF Energy-243.011277
Nuclear repulsion energy8.834211
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 CCD/6-31G**
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 1892 1774 77.66      
2 A1 789 740 234.57      
3 B2 1930 1809 297.66      

Unscaled Zero Point Vibrational Energy (zpe) 2305.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2161.6 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 CCD/6-31G**
ABC
13.47529 4.47610 3.36001

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

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 -0.708
H3 0.000 -1.367 -0.708

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.59231.5923
H21.59232.7338
H31.59232.7338

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 118.285
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability