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

using model chemistry: CID/6-31G*

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/6-31G*
 hartrees
Energy at 0K-468.926405
Energy at 298.15K-468.930696
HF Energy-468.392964
Nuclear repulsion energy161.543002
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/6-31G*
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' 4020 3713 0.00      
2 A' 724 669 0.00      
3 A' 672 620 0.00      
4 A" 353 326 565.10      
5 A" 279 258 24.72      
6 E' 4016 3709 131.59      
6 E' 4016 3709 131.59      
7 E' 976 902 182.24      
7 E' 976 902 182.24      
8 E' 696 643 286.31      
8 E' 696 643 286.31      
9 E' 236 218 39.29      
9 E' 236 218 39.29      
10 E" 358 331 0.00      
10 E" 358 331 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9305.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8595.8 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/6-31G*
ABC
0.21724 0.21724 0.10862

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.699 0.000
O3 -1.471 -0.850 0.000
O4 1.471 -0.850 0.000
H5 -0.814 2.203 0.000
H6 -1.501 -1.806 0.000
H7 2.315 -0.396 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69911.69911.69912.34822.34822.3482
O21.69912.94292.94290.95713.81303.1222
O31.69912.94292.94293.12220.95713.8130
O41.69912.94292.94293.81303.12220.9571
H52.34820.95713.12223.81304.06734.0673
H62.34823.81300.95713.12224.06734.0673
H72.34823.12223.81300.95714.06734.0673

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 121.745 Al1 O3 H6 121.745
Al1 O4 H7 121.746 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability