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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-469.193239
Energy at 298.15K-469.197466
HF Energy-468.523072
Nuclear repulsion energy161.590802
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 MP3/TZVP
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' 4043 3781 0.00      
2 A' 708 662 0.00      
3 A' 628 587 0.00      
4 A" 348 326 535.62      
5 A" 289 271 1.12      
6 E' 4041 3779 110.87      
6 E' 4041 3779 110.87      
7 E' 950 888 209.94      
7 E' 950 888 209.94      
8 E' 641 599 241.82      
8 E' 641 599 241.82      
9 E' 219 205 40.31      
9 E' 219 205 40.31      
10 E" 371 347 0.00      
10 E" 371 347 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9230.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8632.3 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 MP3/TZVP
ABC
0.21719 0.21719 0.10860

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.699 0.000
O3 -1.471 -0.849 0.000
O4 1.471 -0.849 0.000
H5 -0.801 2.214 0.000
H6 -1.517 -1.801 0.000
H7 2.318 -0.413 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69871.69871.69872.35472.35472.3546
O21.69872.94232.94230.95253.81423.1360
O31.69872.94232.94233.13600.95253.8142
O41.69872.94232.94233.81423.13600.9525
H52.35470.95253.13603.81424.07844.0784
H62.35473.81420.95253.13604.07844.0784
H72.35463.13603.81420.95254.07844.0784

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 122.764 Al1 O3 H6 122.764
Al1 O4 H7 122.764 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability