return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-469.124009
Energy at 298.15K-469.128330
HF Energy-468.475258
Nuclear repulsion energy161.350223
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 MP2/6-311G*
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' 3986 3788 0.00      
2 A' 722 686 0.00      
3 A' 645 613 0.00      
4 A" 361 343 608.71      
5 A" 294 279 0.13      
6 E' 3984 3786 109.14      
6 E' 3984 3786 109.14      
7 E' 966 918 159.70      
7 E' 966 918 159.70      
8 E' 661 629 311.51      
8 E' 661 629 311.51      
9 E' 233 221 38.00      
9 E' 233 221 38.00      
10 E" 377 358 0.00      
10 E" 377 358 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9225.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8767.0 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 MP2/6-311G*
ABC
0.21649 0.21649 0.10824

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.699 0.000
O3 -1.471 -0.850 0.000
O4 1.471 -0.850 0.000
H5 -0.773 2.257 0.000
H6 -1.568 -1.798 0.000
H7 2.341 -0.459 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69911.69911.69912.38602.38602.3860
O21.69912.94292.94290.95373.83293.1842
O31.69912.94292.94293.18420.95373.8329
O41.69912.94292.94293.83293.18420.9537
H52.38600.95373.18423.83294.13274.1327
H62.38603.83290.95373.18424.13274.1327
H72.38603.18423.83290.95374.13274.1327

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 125.819 Al1 O3 H6 125.818
Al1 O4 H7 125.819 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability