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

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-469.072025
Energy at 298.15K-469.076289
HF Energy-468.427274
Nuclear repulsion energy159.231174
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 CCSD/cc-pVDZ
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' 3946 3738 0.00      
2 A' 715 677 0.00      
3 A' 654 619 0.00      
4 A" 324 307 433.27      
5 A" 292 276 1.57      
6 E' 3945 3737 107.48      
6 E' 3945 3737 107.48      
7 E' 940 890 126.76      
7 E' 940 890 126.76      
8 E' 698 661 209.15      
8 E' 698 661 209.15      
9 E' 230 218 31.38      
9 E' 230 218 31.38      
10 E" 355 336 0.00      
10 E" 355 336 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9132.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8650.9 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 CCSD/cc-pVDZ
ABC
0.21076 0.21076 0.10538

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.728 0.000
O3 -1.496 -0.864 0.000
O4 1.496 -0.864 0.000
H5 -0.838 2.200 0.000
H6 -1.486 -1.826 0.000
H7 2.324 -0.374 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.72761.72761.72762.35392.35392.3539
O21.72762.99232.99230.96213.85153.1332
O31.72762.99232.99233.13320.96213.8515
O41.72762.99232.99233.85153.13320.9621
H52.35390.96213.13323.85154.07714.0771
H62.35393.85150.96213.13324.07714.0771
H72.35393.13323.85150.96214.07714.0771

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 119.376 Al1 O3 H6 119.376
Al1 O4 H7 119.376 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability