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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-469.015770
Energy at 298.15K-469.019951
HF Energy-468.390933
Nuclear repulsion energy160.369564
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(T)/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' 3836 3680        
2 A' 708 679        
3 A' 664 637        
4 A" 324 311        
5 A" 269 259        
6 E' 3836 3680        
6 E' 3836 3679        
7 E' 951 912        
7 E' 951 912        
8 E' 701 672        
8 E' 698 670        
9 E' 232 223        
9 E' 229 220        
10 E" 343 329        
10 E" 343 329        

Unscaled Zero Point Vibrational Energy (zpe) 8960.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 8596.2 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(T)/6-31G*
ABC
0.21428 0.21428 0.10714

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.712 0.000
O3 -1.483 -0.856 0.000
O4 1.483 -0.856 0.000
H5 -0.842 2.191 0.000
H6 -1.476 -1.825 0.000
H7 2.318 -0.366 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71231.71231.71232.34702.34702.3470
O21.71232.96582.96580.96853.83263.1135
O31.71232.96582.96583.11350.96853.8326
O41.71232.96582.96583.83263.11350.9685
H52.34700.96853.11353.83264.06504.0650
H62.34703.83260.96853.11354.06504.0650
H72.34703.11353.83260.96854.06504.0650

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 119.601 Al1 O3 H6 119.601
Al1 O4 H7 119.602 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability