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

using model chemistry: CID/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 CID/cc-pVTZ
 hartrees
Energy at 0K-469.243497
Energy at 298.15K-469.247798
HF Energy-468.541565
Nuclear repulsion energy162.728269
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 CID/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' 4146 3841 0.00      
2 A' 732 679 0.00      
3 A' 642 595 0.00      
4 A" 348 323 451.35      
5 A" 298 276 0.30      
6 E' 4143 3838 149.55      
6 E' 4143 3838 149.55      
7 E' 973 902 184.82      
7 E' 973 902 184.82      
8 E' 652 604 239.02      
8 E' 652 604 239.02      
9 E' 229 212 34.13      
9 E' 229 212 34.13      
10 E" 367 340 0.00      
10 E" 367 340 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9446.8 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8752.5 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 CID/cc-pVTZ
ABC
0.22015 0.22015 0.11008

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 1.686 0.000
O3 -1.460 -0.843 0.000
O4 1.460 -0.843 0.000
H5 -0.782 2.214 0.000
H6 -1.527 -1.784 0.000
H7 2.309 -0.430 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68641.68641.68642.34842.34842.3484
O21.68642.92102.92100.94353.79183.1321
O31.68642.92102.92103.13210.94353.7918
O41.68642.92102.92103.79183.13210.9435
H52.34840.94353.13213.79184.06764.0676
H62.34843.79180.94353.13214.06764.0676
H72.34843.13213.79180.94354.06764.0676

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 124.032 Al1 O3 H6 124.032
Al1 O4 H7 124.032 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability