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

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-469.346407
Energy at 298.15K-469.350600
HF Energy-468.495047
Nuclear repulsion energy161.325712
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 MP2=FULL/6-311G**
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' 4007 3801 0.00      
2 A' 707 671 0.00      
3 A' 629 597 0.00      
4 A" 329 312 488.29      
5 A" 285 271 12.06      
6 E' 4006 3800 121.47      
6 E' 4006 3800 121.47      
7 E' 955 906 163.77      
7 E' 955 906 163.77      
8 E' 645 612 235.54      
8 E' 645 612 235.54      
9 E' 229 217 37.82      
9 E' 229 217 37.82      
10 E" 351 333 0.00      
10 E" 351 333 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9164.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8693.6 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 MP2=FULL/6-311G**
ABC
0.21652 0.21652 0.10826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.703 0.000
O3 -1.475 -0.851 0.000
O4 1.475 -0.851 0.000
H5 -0.817 2.196 0.000
H6 -1.493 -1.806 0.000
H7 2.310 -0.390 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70271.70271.70272.34322.34322.3432
O21.70272.94912.94910.95453.81303.1176
O31.70272.94912.94913.11760.95453.8130
O41.70272.94912.94913.81303.11760.9545
H52.34320.95453.11763.81304.05864.0586
H62.34323.81300.95453.11764.05864.0586
H72.34323.11763.81300.95454.05864.0586

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 121.128 Al1 O3 H6 121.128
Al1 O4 H7 121.128 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability