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: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-469.058819
Energy at 298.15K-469.062960
HF Energy-468.429596
Nuclear repulsion energy159.913769
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 MP2/6-31+G**
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' 3974 3738 0.00      
2 A' 691 650 0.00      
3 A' 622 585 0.00      
4 A" 331 311 506.97      
5 A" 287 270 8.36      
6 E' 3973 3737 142.70      
6 E' 3973 3737 142.70      
7 E' 922 867 198.43      
7 E' 922 867 198.43      
8 E' 640 602 247.86      
8 E' 640 602 247.86      
9 E' 216 203 39.19      
9 E' 216 203 39.19      
10 E" 366 345 0.00      
10 E" 366 345 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9069.6 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 8530.9 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 MP2/6-31+G**
ABC
0.21267 0.21267 0.10633

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.717 0.000
O3 -1.487 -0.858 0.000
O4 1.487 -0.858 0.000
H5 -0.807 2.239 0.000
H6 -1.536 -1.818 0.000
H7 2.343 -0.421 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71671.71671.71672.38022.38022.3802
O21.71672.97332.97330.96143.85433.1713
O31.71672.97332.97333.17130.96143.8543
O41.71672.97332.97333.85433.17130.9614
H52.38020.96143.17133.85434.12264.1226
H62.38023.85430.96143.17134.12264.1226
H72.38023.17133.85430.96144.12264.1226

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 122.926 Al1 O3 H6 122.926
Al1 O4 H7 122.926 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability