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

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-241.685466
Energy at 298.15K-241.686530
HF Energy-241.685466
Nuclear repulsion energy8.724705
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 HF/3-21G
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 1905 1726 88.03      
2 A1 781 707 329.50      
3 B2 1931 1749 375.91      

Unscaled Zero Point Vibrational Energy (zpe) 2308.5 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 2090.6 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 HF/3-21G
ABC
12.94316 4.38933 3.27776

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.111
H2 0.000 1.380 -0.722
H3 0.000 -1.380 -0.722

Atom - Atom Distances (Å)
  Al1 H2 H3
Al11.61241.6124
H21.61242.7607
H31.61242.7607

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 117.761
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.504      
2 H -0.252      
3 H -0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.825 0.825
CHELPG 0.000 0.000 1.412 1.412
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.871 0.000 0.000
y 0.000 -19.375 0.000
z 0.000 0.000 -17.366
Traceless
 xyz
x 6.499 0.000 0.000
y 0.000 -4.756 0.000
z 0.000 0.000 -1.743
Polar
3z2-r2-3.486
x2-y27.504
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.923 0.000 0.000
y 0.000 4.953 0.000
z 0.000 0.000 3.133


<r2> (average value of r2) Å2
<r2> 15.135
(<r2>)1/2 3.890