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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-466.350721
Energy at 298.15K-466.354888
HF Energy-465.934349
Nuclear repulsion energy161.443728
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/3-21G*
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' 3668 3526 0.00      
2 A' 766 737 0.00      
3 A' 585 562 0.00      
4 A" 331 318 544.18      
5 A" 272 262 54.45      
6 E' 3670 3527 37.16      
6 E' 3670 3527 37.16      
7 E' 1038 997 106.95      
7 E' 1038 997 106.95      
8 E' 598 575 317.48      
8 E' 598 575 317.48      
9 E' 256 246 36.11      
9 E' 256 246 36.11      
10 E" 335 322 0.00      
10 E" 335 322 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8707.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8369.2 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/3-21G*
ABC
0.21770 0.21770 0.10885

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.692 0.000
O3 -1.465 -0.846 0.000
O4 1.465 -0.846 0.000
H5 -0.788 2.276 0.000
H6 -1.577 -1.820 0.000
H7 2.365 -0.456 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69171.69171.69172.40852.40852.4085
O21.69172.93022.93020.98073.84983.1946
O31.69172.93022.93023.19460.98073.8498
O41.69172.93022.93023.84983.19460.9807
H52.40850.98073.19463.84984.17164.1716
H62.40853.84980.98073.19464.17164.1716
H72.40853.19463.84980.98074.17164.1716

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 126.574 Al1 O3 H6 126.574
Al1 O4 H7 126.574 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability