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

using model chemistry: CID/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-469.239308
Energy at 298.15K-469.243583
HF Energy-468.539550
Nuclear repulsion energy163.178022
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/6-311+G(3df,2p)
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' 4176 3858 0.00      
2 A' 733 678 0.00      
3 A' 612 565 0.00      
4 A" 353 326 468.66      
5 A" 304 281 0.06      
6 E' 4173 3855 165.17      
6 E' 4173 3855 165.17      
7 E' 970 897 202.23      
7 E' 970 897 202.23      
8 E' 615 569 251.72      
8 E' 615 569 251.72      
9 E' 234 216 34.69      
9 E' 234 216 34.69      
10 E" 372 344 0.00      
10 E" 372 344 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9452.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8734.3 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 CID/6-311+G(3df,2p)
ABC
0.22136 0.22136 0.11068

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.680 0.000
O3 -1.455 -0.840 0.000
O4 1.455 -0.840 0.000
H5 -0.755 2.243 0.000
H6 -1.565 -1.775 0.000
H7 2.320 -0.468 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.67961.67961.67962.36662.36662.3666
O21.67962.90922.90920.94203.79283.1611
O31.67962.90922.90923.16110.94203.7928
O41.67962.90922.90923.79283.16110.9420
H52.36660.94203.16113.79284.09904.0990
H62.36663.79280.94203.16114.09904.0990
H72.36663.16113.79280.94204.09904.0990

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 126.725 Al1 O3 H6 126.725
Al1 O4 H7 126.725 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability