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

using model chemistry: QCISD(T)=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-469.106371
Energy at 298.15K-469.110536
HF Energy-468.430090
Nuclear repulsion energy160.250083
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 QCISD(T)=FULL/6-31+G**
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' 3973 3973        
2 A' 696 696        
3 A' 624 624        
4 A" 336 336        
5 A" 289 289        
6 E' 3973 3973        
6 E' 3973 3973        
7 E' 932 932        
7 E' 932 932        
8 E' 642 642        
8 E' 640 640        
9 E' 219 219        
9 E' 216 216        
10 E" 367 367        
10 E" 367 367        

Unscaled Zero Point Vibrational Energy (zpe) 9088.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9088.8 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 QCISD(T)=FULL/6-31+G**
ABC
0.21359 0.21359 0.10679

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.713 0.000
O3 -1.483 -0.856 0.000
O4 1.483 -0.856 0.000
H5 -0.804 2.237 0.000
H6 -1.535 -1.815 0.000
H7 2.339 -0.422 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71281.71281.71282.37722.37722.3772
O21.71282.96662.96660.96003.84733.1670
O31.71282.96662.96663.16700.96003.8473
O41.71282.96662.96663.84733.16700.9600
H52.37720.96003.16703.84734.11734.1173
H62.37723.84730.96003.16704.11734.1173
H72.37723.16703.84730.96004.11734.1173

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 123.092 Al1 O3 H6 123.092
Al1 O4 H7 123.092 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability