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All results from a given calculation for H3AlO3 (Aluminum hydroxide)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-467.473714
Energy at 298.15K-467.477823
HF Energy-467.473714
Nuclear repulsion energy161.951923
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 wB97X-D/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 A' 3801 3603 0.00      
2 A' 774 734 0.00      
3 A' 559 530 0.00      
4 A" 341 323 559.90      
5 A" 269 255 60.02      
6 E' 3801 3603 65.55      
6 E' 3801 3603 65.52      
7 E' 1052 997 122.79      
7 E' 1052 997 122.75      
8 E' 567 538 316.91      
8 E' 567 538 316.82      
9 E' 251 238 37.40      
9 E' 251 238 37.39      
10 E" 333 316 0.00      
10 E" 333 316 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8876.6 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 8413.2 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 wB97X-D/3-21G*
ABC
0.21883 0.21883 0.10941

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.686 0.000
O3 -1.460 -0.843 0.000
O4 1.460 -0.843 0.000
H5 -0.761 2.290 0.000
H6 -1.603 -1.804 0.000
H7 2.364 -0.486 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68641.68641.68642.41352.41352.4135
O21.68642.92092.92090.97173.84123.2105
O31.68642.92092.92093.21050.97173.8412
O41.68642.92092.92093.84123.21050.9717
H52.41350.97173.21053.84124.18034.1803
H62.41353.84120.97173.21054.18034.1803
H72.41353.21053.84120.97174.18034.1803

picture of Aluminum hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 O2 H5 128.426 Al1 O3 H6 128.426
Al1 O4 H7 128.426 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 0.909      
2 O -0.686      
3 O -0.686      
4 O -0.686      
5 H 0.383      
6 H 0.383      
7 H 0.383      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.113 0.000 0.000
y 0.000 -25.113 0.000
z 0.000 0.000 -26.351
Traceless
 xyz
x 0.619 0.000 0.000
y 0.000 0.619 0.000
z 0.000 0.000 -1.238
Polar
3z2-r2-2.475
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.900 0.000 0.000
y 0.000 3.899 0.000
z 0.000 0.000 2.370


<r2> (average value of r2) Å2
<r2> 101.670
(<r2>)1/2 10.083