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: CCSD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCSD/6-31G**
 hartrees
Energy at 0K-469.040520
Energy at 298.15K-469.044728
HF Energy-468.413311
Nuclear repulsion energy160.928339
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 CCSD/6-31G**
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' 4012 3741 0.00      
2 A' 713 665 0.00      
3 A' 649 606 0.00      
4 A" 332 309 494.69      
5 A" 275 256 28.18      
6 E' 4011 3741 94.97      
6 E' 4011 3741 94.97      
7 E' 960 895 156.73      
7 E' 960 895 156.73      
8 E' 676 630 258.12      
8 E' 676 630 258.12      
9 E' 235 219 36.01      
9 E' 235 219 36.01      
10 E" 346 323 0.00      
10 E" 346 323 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9217.7 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8596.4 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 CCSD/6-31G**
ABC
0.21548 0.21548 0.10774

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.707 0.000
O3 -1.478 -0.853 0.000
O4 1.478 -0.853 0.000
H5 -0.822 2.199 0.000
H6 -1.494 -1.811 0.000
H7 2.315 -0.388 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70691.70691.70692.34752.34752.3475
O21.70692.95642.95640.95773.82193.1223
O31.70692.95642.95643.12230.95773.8219
O41.70692.95642.95643.82193.12230.9577
H52.34750.95773.12233.82194.06604.0660
H62.34753.82190.95773.12234.06604.0660
H72.34753.12233.82190.95774.06604.0660

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 120.923 Al1 O3 H6 120.923
Al1 O4 H7 120.923 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability