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

using model chemistry: MP4=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 MP4=FULL/3-21G
 hartrees
Energy at 0K-466.262289
Energy at 298.15K-466.266165
HF Energy-465.851786
Nuclear repulsion energy160.706801
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 MP4=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' 3732 3653        
2 A' 776 759        
3 A' 516 505        
4 A" 301 295        
5 A" 250 245        
6 E' 3731 3652        
6 E' 3730 3651        
7 E' 1032 1011        
7 E' 1032 1010        
8 E' 537 526        
8 E' 536 525        
9 E' 265 259        
9 E' 265 259        
10 E" 278 273        
10 E" 276 270        

Unscaled Zero Point Vibrational Energy (zpe) 8628.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8445.5 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 MP4=FULL/3-21G
ABC
0.21528 0.21528 0.10764

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=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 1.698 0.000
O3 -1.470 -0.849 0.000
O4 1.470 -0.849 0.000
H5 -0.725 2.352 0.000
H6 -1.674 -1.804 0.000
H7 2.399 -0.548 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69771.69771.69772.46092.46092.4609
O21.69772.94052.94050.97633.88103.2862
O31.69772.94052.94053.28620.97633.8810
O41.69772.94052.94053.88103.28620.9763
H52.46090.97633.28623.88104.26244.2624
H62.46093.88100.97633.28624.26244.2624
H72.46093.28623.88100.97634.26244.2624

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 132.055 Al1 O3 H6 132.055
Al1 O4 H7 132.055 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability