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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-243.124917
Energy at 298.15K-243.125976
HF Energy-243.036492
Nuclear repulsion energy8.791723
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(T)/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 1847 1752        
2 A1 765 726        
3 B2 1883 1786        

Unscaled Zero Point Vibrational Energy (zpe) 2247.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2132.0 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(T)/cc-pVTZ
ABC
13.41537 4.42525 3.32760

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.375 -0.709
H3 0.000 -1.375 -0.709

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.60001.6000
H21.60002.7495
H31.60002.7495

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 118.460
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability