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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-466.302730
Energy at 298.15K-466.306964
HF Energy-465.936131
Nuclear repulsion energy162.314837
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 CID/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' 3823 3558 0.00      
2 A' 784 730 0.00      
3 A' 573 534 0.00      
4 A" 361 336 630.10      
5 A" 281 262 42.42      
6 E' 3821 3555 59.25      
6 E' 3821 3555 59.25      
7 E' 1059 985 130.65      
7 E' 1059 985 130.65      
8 E' 583 543 346.72      
8 E' 583 543 346.72      
9 E' 261 243 41.16      
9 E' 261 243 41.16      
10 E" 345 321 0.00      
10 E" 345 321 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8980.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8356.1 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 CID/3-21G*
ABC
0.21982 0.21982 0.10991

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.682 0.000
O3 -1.456 -0.841 0.000
O4 1.456 -0.841 0.000
H5 -0.750 2.297 0.000
H6 -1.614 -1.799 0.000
H7 2.365 -0.499 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68181.68181.68182.41692.41692.4169
O21.68182.91292.91290.97063.83663.2168
O31.68182.91292.91293.21680.97063.8366
O41.68182.91292.91293.83663.21680.9706
H52.41690.97063.21683.83664.18624.1862
H62.41693.83660.97063.21684.18624.1862
H72.41693.21683.83660.97064.18624.1862

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 129.371 Al1 O3 H6 129.371
Al1 O4 H7 129.371 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability