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

using model chemistry: QCISD(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-469.380575
Energy at 298.15K-469.384761
HF Energy-468.539489
Nuclear repulsion energy161.302593
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)/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' 3944 3741        
2 A' 709 672        
3 A' 643 610        
4 A" 316 300        
5 A" 289 274        
6 E' 3943 3741        
6 E' 3943 3740        
7 E' 941 893        
7 E' 941 892        
8 E' 664 630        
8 E' 662 628        
9 E' 221 209        
9 E' 218 206        
10 E" 354 336        
10 E" 354 336        

Unscaled Zero Point Vibrational Energy (zpe) 9069.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8603.6 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)/cc-pVTZ
ABC
0.21652 0.21652 0.10826

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.703 0.000
O3 -1.475 -0.851 0.000
O4 1.475 -0.851 0.000
H5 -0.822 2.192 0.000
H6 -1.487 -1.808 0.000
H7 2.309 -0.384 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70291.70291.70292.34072.34072.3407
O21.70292.94952.94950.95643.81263.1122
O31.70292.94952.94953.11220.95643.8126
O41.70292.94952.94953.81263.11220.9564
H52.34070.95643.11223.81264.05424.0542
H62.34073.81260.95643.11224.05424.0542
H72.34073.11223.81260.95644.05424.0542

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 120.726 Al1 O3 H6 120.726
Al1 O4 H7 120.726 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability