return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-469.169373
Energy at 298.15K-469.173628
HF Energy-468.495806
Nuclear repulsion energy161.766075
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 CCD/6-311G**
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' 4046 3864 0.00      
2 A' 716 683 0.00      
3 A' 635 607 0.00      
4 A" 346 330 517.44      
5 A" 289 276 7.84      
6 E' 4044 3862 104.53      
6 E' 4044 3862 104.53      
7 E' 965 922 179.35      
7 E' 965 922 179.35      
8 E' 649 620 247.96      
8 E' 649 620 247.96      
9 E' 231 221 39.17      
9 E' 231 221 39.17      
10 E" 360 344 0.00      
10 E" 360 344 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9264.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8848.6 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 CCD/6-311G**
ABC
0.21768 0.21768 0.10884

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.697 0.000
O3 -1.470 -0.849 0.000
O4 1.470 -0.849 0.000
H5 -0.804 2.207 0.000
H6 -1.509 -1.800 0.000
H7 2.313 -0.407 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69711.69711.69712.34862.34862.3486
O21.69712.93952.93950.95183.80843.1270
O31.69712.93952.93953.12700.95183.8084
O41.69712.93952.93953.80843.12700.9518
H52.34860.95183.12703.80844.06794.0679
H62.34863.80840.95183.12704.06794.0679
H72.34863.12703.80840.95184.06794.0679

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 122.375 Al1 O3 H6 122.375
Al1 O4 H7 122.375 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability