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

using model chemistry: B2PLYP=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-467.086217
Energy at 298.15K-467.090058
HF Energy-466.952872
Nuclear repulsion energy161.206721
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=FULL/3-21G
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' 3756 3576 67.22      
2 A' 770 733 0.00      
3 A' 511 487 0.01      
4 A" 296 282 518.71      
5 A" 248 236 179.35      
6 E' 3756 3576 67.22      
6 E' 3754 3574 0.00      
7 E' 1030 980 82.28      
7 E' 1030 980 82.32      
8 E' 526 500 320.83      
8 E' 525 500 320.86      
9 E' 267 255 0.00      
9 E' 267 254 0.00      
10 E" 273 260 40.73      
10 E" 273 260 40.74      

Unscaled Zero Point Vibrational Energy (zpe) 8640.9 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 8226.2 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 B2PLYP=FULL/3-21G
ABC
0.21666 0.21666 0.10833

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.692 0.000
O3 -1.466 -0.846 0.000
O4 1.466 -0.846 0.000
H5 -0.725 2.344 0.000
H6 -1.668 -1.799 0.000
H7 2.392 -0.544 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69231.69231.69232.45322.45322.4532
O21.69232.93112.93110.97443.86943.2749
O31.69232.93112.93113.27490.97443.8694
O41.69232.93112.93113.86943.27490.9744
H52.45320.97443.27493.86944.24914.2491
H62.45323.86940.97443.27494.24914.2491
H72.45323.27493.86940.97444.24914.2491

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 131.964 Al1 O3 H6 131.964
Al1 O4 H7 131.964 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability