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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-469.377491
Energy at 298.15K-469.381691
HF Energy-468.546973
Nuclear repulsion energy161.445346
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/aug-cc-pVTZ
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' 3970 3821 0.00      
2 A' 710 683 0.00      
3 A' 633 609 0.00      
4 A" 328 316 397.17      
5 A" 293 282 2.01      
6 E' 3969 3820 113.20      
6 E' 3969 3820 113.20      
7 E' 939 904 178.92      
7 E' 939 904 178.93      
8 E' 648 623 217.64      
8 E' 648 623 217.64      
9 E' 222 214 32.33      
9 E' 222 214 32.33      
10 E" 358 344 0.00      
10 E" 358 344 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9101.7 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 8759.4 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 QCISD/aug-cc-pVTZ
ABC
0.21683 0.21683 0.10842

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.700 0.000
O3 -1.472 -0.850 0.000
O4 1.472 -0.850 0.000
H5 -0.798 2.222 0.000
H6 -1.525 -1.803 0.000
H7 2.324 -0.420 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69971.69971.69972.36152.36152.3615
O21.69972.94402.94400.95433.82023.1452
O31.69972.94402.94403.14520.95433.8202
O41.69972.94402.94403.82023.14520.9543
H52.36150.95433.14523.82024.09024.0902
H62.36153.82020.95433.14524.09024.0902
H72.36153.14523.82020.95434.09024.0902

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 123.211 Al1 O3 H6 123.211
Al1 O4 H7 123.211 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability