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: MP3=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-469.568161
Energy at 298.15K-469.572405
HF Energy-468.556413
Nuclear repulsion energy163.037625
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/Def2TZVPP
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' 4048 4048 0.00      
2 A' 727 727 0.00      
3 A' 635 635 0.00      
4 A" 335 335 431.61      
5 A" 293 293 0.80      
6 E' 4047 4047 129.14      
6 E' 4047 4047 129.14      
7 E' 965 965 181.18      
7 E' 965 965 181.18      
8 E' 648 648 234.77      
8 E' 648 648 234.77      
9 E' 231 231 33.46      
9 E' 231 231 33.46      
10 E" 361 361 0.00      
10 E" 361 361 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9270.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9270.2 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/Def2TZVPP
ABC
0.22126 0.22126 0.11063

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.682 0.000
O3 -1.457 -0.841 0.000
O4 1.457 -0.841 0.000
H5 -0.790 2.207 0.000
H6 -1.516 -1.788 0.000
H7 2.306 -0.419 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68211.68211.68212.34402.34402.3440
O21.68212.91342.91340.94853.78663.1199
O31.68212.91342.91343.11990.94853.7866
O41.68212.91342.91343.78663.11990.9485
H52.34400.94853.11993.78664.06004.0600
H62.34403.78660.94853.11994.06004.0600
H72.34403.11993.78660.94854.06004.0600

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 123.591 Al1 O3 H6 123.591
Al1 O4 H7 123.591 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability