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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-468.706574
Energy at 298.15K-468.710447
HF Energy-468.310043
Nuclear repulsion energy160.201256
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 MP3=FULL/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' 4039 4039 0.00      
2 A' 744 744 0.00      
3 A' 401 401 0.00      
4 A" 416 416 990.17      
5 A" 297 297 0.94      
6 E' 4038 4038 143.98      
6 E' 4038 4038 143.98      
7 E' 989 989 160.71      
7 E' 989 989 160.71      
8 E' 411 411 381.99      
8 E' 411 411 381.99      
9 E' 252 252 86.21      
9 E' 252 252 86.21      
10 E" 359 359 0.00      
10 E" 359 359 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8997.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8997.1 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 MP3=FULL/6-31G
ABC
0.21264 0.21264 0.10632

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.701 0.000
O3 -1.473 -0.851 0.000
O4 1.473 -0.851 0.000
H5 -0.529 2.495 0.000
H6 -1.897 -1.706 0.000
H7 2.425 -0.790 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70131.70131.70132.55072.55072.5507
O21.70132.94672.94670.95403.89923.4767
O31.70132.94672.94673.47670.95403.8992
O41.70132.94672.94673.89923.47670.9540
H52.55070.95403.47673.89924.41804.4180
H62.55073.89920.95403.47674.41804.4180
H72.55073.47673.89920.95404.41804.4180

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 146.339 Al1 O3 H6 146.339
Al1 O4 H7 146.339 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability