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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at B2PLYP=FULLultrafine/STO-3G
 hartrees
Energy at 0K-463.483635
Energy at 298.15K 
HF Energy-463.427210
Nuclear repulsion energy161.715446
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 B2PLYP=FULLultrafine/STO-3G
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' 3789 3789 0.00      
2 A' 1035 1035 0.00      
3 A' 725 725 0.00      
4 A" 355 355 143.10      
5 A" 243 243 71.22      
6 E' 3798 3798 80.63      
6 E' 3798 3798 80.63      
7 E' 1135 1135 54.29      
7 E' 1135 1135 54.29      
8 E' 956 956 112.00      
8 E' 956 956 112.00      
9 E' 219 219 23.07      
9 E' 219 219 23.07      
10 E" 371 371 0.00      
10 E" 371 371 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9551.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9551.0 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 B2PLYP=FULLultrafine/STO-3G
ABC
0.21980 0.21980 0.10990

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.701 0.000
O3 -1.473 -0.850 0.000
O4 1.473 -0.850 0.000
H5 -0.983 1.962 0.000
H6 -1.207 -1.832 0.000
H7 2.190 -0.130 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70101.70101.70102.19402.19402.1940
O21.70102.94622.94621.01673.73352.8545
O31.70102.94622.94622.85451.01673.7335
O41.70102.94622.94623.73352.85451.0167
H52.19401.01672.85453.73353.80013.8001
H62.19403.73351.01672.85453.80013.8001
H72.19402.85453.73351.01673.80013.8001

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 104.850 Al1 O3 H6 104.850
Al1 O4 H7 104.850 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability