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

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-469.210008
Energy at 298.15K-469.214263
HF Energy-468.444799
Nuclear repulsion energy161.989876
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 QCISD/6-31G(2df,p)
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' 3994 3784 0.00      
2 A' 728 689 0.00      
3 A' 667 632 0.00      
4 A" 330 313 408.79      
5 A" 287 272 4.47      
6 E' 3993 3783 116.52      
6 E' 3993 3783 116.52      
7 E' 963 913 138.90      
7 E' 963 913 138.90      
8 E' 691 655 236.06      
8 E' 691 655 236.06      
9 E' 218 206 30.38      
9 E' 218 206 30.38      
10 E" 364 345 0.00      
10 E" 364 345 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9231.7 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 8746.2 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 QCISD/6-31G(2df,p)
ABC
0.21844 0.21844 0.10922

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.695 0.000
O3 -1.468 -0.848 0.000
O4 1.468 -0.848 0.000
H5 -0.823 2.179 0.000
H6 -1.476 -1.802 0.000
H7 2.298 -0.377 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69551.69551.69552.32912.32912.3291
O21.69552.93672.93670.95413.79603.0949
O31.69552.93672.93673.09490.95413.7960
O41.69552.93672.93673.79603.09490.9541
H52.32910.95413.09493.79604.03414.0341
H62.32913.79600.95413.09494.03414.0341
H72.32913.09493.79600.95414.03414.0341

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 120.446 Al1 O3 H6 120.446
Al1 O4 H7 120.446 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability