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

using model chemistry: wB97X-D/6-311G**

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/6-311G**
 hartrees
Energy at 0K-470.065083
Energy at 298.15K-470.069222
HF Energy-470.065083
Nuclear repulsion energy161.614227
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/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 A' 4024 3849 0.00      
2 A' 692 662 0.00      
3 A' 617 590 0.00      
4 A" 333 319 508.78      
5 A" 279 267 5.16      
6 E' 4022 3847 120.77      
6 E' 4022 3847 120.78      
7 E' 921 881 161.13      
7 E' 921 881 161.05      
8 E' 633 605 263.18      
8 E' 633 605 263.37      
9 E' 229 219 34.77      
9 E' 229 219 34.81      
10 E" 348 333 0.00      
10 E" 348 333 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9124.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8727.2 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/6-311G**
ABC
0.21724 0.21724 0.10862

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.697 0.000
O3 -1.470 -0.849 0.000
O4 1.470 -0.849 0.000
H5 -0.787 2.234 0.000
H6 -1.542 -1.799 0.000
H7 2.328 -0.436 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69731.69731.69732.36882.36882.3688
O21.69732.93982.93980.95263.82063.1578
O31.69732.93982.93983.15780.95263.8206
O41.69732.93982.93983.82063.15780.9526
H52.36880.95263.15783.82064.10294.1029
H62.36883.82060.95263.15784.10294.1029
H72.36883.15783.82060.95264.10294.1029

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 124.319 Al1 O3 H6 124.319
Al1 O4 H7 124.319 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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 1.143      
2 O -0.672      
3 O -0.672      
4 O -0.672      
5 H 0.291      
6 H 0.291      
7 H 0.291      


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 -27.292 0.000 0.000
y 0.000 -27.292 0.000
z 0.000 0.000 -26.755
Traceless
 xyz
x -0.268 0.000 0.000
y 0.000 -0.268 0.000
z 0.000 0.000 0.537
Polar
3z2-r21.073
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 4.360 0.000 0.000
y 0.000 4.358 0.000
z 0.000 0.000 2.975


<r2> (average value of r2) Å2
<r2> 102.906
(<r2>)1/2 10.144