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

using model chemistry: BLYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-470.160809
Energy at 298.15K-470.164890
HF Energy-470.160809
Nuclear repulsion energy160.269816
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 BLYP/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3799 3779 0.00      
2 A' 689 685 0.00      
3 A' 621 617 0.00      
4 A" 307 306 324.61      
5 A" 279 277 27.32      
6 E' 3799 3778 92.33      
6 E' 3799 3778 92.40      
7 E' 897 892 156.71      
7 E' 897 892 156.66      
8 E' 643 640 198.84      
8 E' 643 640 198.84      
9 E' 218 217 26.77      
9 E' 218 217 26.78      
10 E" 349 347 0.00      
10 E" 349 347 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8753.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 8705.0 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 BLYP/6-311+G(3df,2p)
ABC
0.21387 0.21387 0.10693

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.712 0.000
O3 -1.482 -0.856 0.000
O4 1.482 -0.856 0.000
H5 -0.814 2.231 0.000
H6 -1.525 -1.821 0.000
H7 2.340 -0.411 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71171.71171.71172.37542.37542.3754
O21.71172.96472.96470.96613.84793.1588
O31.71172.96472.96473.15880.96613.8479
O41.71172.96472.96473.84793.15880.9661
H52.37540.96613.15883.84794.11434.1143
H62.37543.84790.96613.15884.11434.1143
H72.37543.15883.84790.96614.11434.1143

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 122.553 Al1 O3 H6 122.553
Al1 O4 H7 122.553 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 BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Al 1.168      
2 O -0.631      
3 O -0.631      
4 O -0.631      
5 H 0.242      
6 H 0.242      
7 H 0.242      


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 -28.486 0.000 0.000
y 0.000 -28.486 0.000
z 0.000 0.000 -28.287
Traceless
 xyz
x -0.099 0.000 0.000
y 0.000 -0.099 0.000
z 0.000 0.000 0.198
Polar
3z2-r20.397
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 6.066 0.001 0.000
y 0.001 6.068 0.000
z 0.000 0.000 4.956


<r2> (average value of r2) Å2
<r2> 104.994
(<r2>)1/2 10.247