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

using model chemistry: MP3=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 MP3=FULL/3-21G*
 hartrees
Energy at 0K-466.346072
Energy at 298.15K-466.350290
HF Energy-465.935390
Nuclear repulsion energy161.975718
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/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' 3747 3747 0.00      
2 A' 781 781 0.00      
3 A' 580 580 0.00      
4 A" 349 349 590.84      
5 A" 278 278 47.20      
6 E' 3748 3748 42.78      
6 E' 3748 3748 42.78      
7 E' 1056 1056 124.61      
7 E' 1056 1056 124.61      
8 E' 592 592 332.92      
8 E' 592 592 332.92      
9 E' 260 260 38.79      
9 E' 260 260 38.79      
10 E" 341 341 0.00      
10 E" 341 341 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8864.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8864.3 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/3-21G*
ABC
0.21904 0.21904 0.10952

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=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 1.686 0.000
O3 -1.460 -0.843 0.000
O4 1.460 -0.843 0.000
H5 -0.770 2.285 0.000
H6 -1.594 -1.809 0.000
H7 2.364 -0.476 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68561.68561.68562.41132.41132.4113
O21.68562.91962.91960.97553.84123.2032
O31.68562.91962.91963.20320.97553.8412
O41.68562.91962.91963.84123.20320.9755
H52.41130.97553.20323.84124.17654.1765
H62.41133.84120.97553.20324.17654.1765
H72.41133.20323.84120.97554.17654.1765

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 127.921 Al1 O3 H6 127.921
Al1 O4 H7 127.921 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability