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

using model chemistry: B2PLYP=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-467.181129
Energy at 298.15K-467.185215
HF Energy-467.039471
Nuclear repulsion energy161.704012
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 B2PLYP=FULL/3-21G*
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' 3684 3684 50.07      
2 A' 759 759 0.00      
3 A' 579 579 0.02      
4 A" 317 317 476.84      
5 A" 262 262 94.55      
6 E' 3684 3684 50.07      
6 E' 3683 3683 0.00      
7 E' 1030 1030 101.30      
7 E' 1030 1030 101.29      
8 E' 591 591 301.34      
8 E' 591 591 301.33      
9 E' 255 255 32.81      
9 E' 255 255 32.80      
10 E" 321 321 0.29      
10 E" 321 321 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 8680.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8680.6 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 B2PLYP=FULL/3-21G*
ABC
0.21844 0.21844 0.10922

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.689 0.000
O3 -1.463 -0.845 0.000
O4 1.463 -0.845 0.000
H5 -0.792 2.266 0.000
H6 -1.566 -1.819 0.000
H7 2.358 -0.447 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68921.68921.68922.40012.40012.4001
O21.68922.92582.92580.97983.84183.1816
O31.68922.92582.92593.18160.97983.8418
O41.68922.92582.92593.84183.18160.9798
H52.40010.97983.18163.84184.15714.1571
H62.40013.84180.97983.18164.15714.1571
H72.40013.18163.84180.97984.15714.1571

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 126.029 Al1 O3 H6 126.029
Al1 O4 H7 126.029 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability