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

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-243.084206
Energy at 298.15K-243.085262
HF Energy-243.026370
Nuclear repulsion energy8.761010
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 CCSD/6-311G*
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 1750        
2 A1 760 725        
3 B2 1875 1788        

Unscaled Zero Point Vibrational Energy (zpe) 2235.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2131.2 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 CCSD/6-311G*
ABC
13.44964 4.38000 3.30402

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.109
H2 0.000 1.382 -0.708
H3 0.000 -1.382 -0.708

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.60551.6055
H21.60552.7637
H31.60552.7637

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 118.783
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability