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/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-469.145290
Energy at 298.15K-469.149470
HF Energy-468.466012
Nuclear repulsion energy158.718782
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/aug-cc-pVDZ
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' 3906 3746 0.00      
2 A' 702 674 0.00      
3 A' 633 607 0.00      
4 A" 319 306 358.84      
5 A" 287 275 12.19      
6 E' 3905 3745 119.41      
6 E' 3905 3745 119.41      
7 E' 897 861 160.96      
7 E' 897 861 160.96      
8 E' 680 652 209.73      
8 E' 680 652 209.73      
9 E' 217 208 31.06      
9 E' 217 208 31.06      
10 E" 358 344 0.00      
10 E" 358 344 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8981.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8612.8 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/aug-cc-pVDZ
ABC
0.20933 0.20933 0.10467

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.733 0.000
O3 -1.501 -0.866 0.000
O4 1.501 -0.866 0.000
H5 -0.832 2.218 0.000
H6 -1.505 -1.830 0.000
H7 2.337 -0.389 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.73291.73291.73292.36932.36932.3693
O21.73293.00143.00140.96323.86753.1565
O31.73293.00143.00143.15650.96323.8675
O41.73293.00143.00143.86753.15650.9632
H52.36930.96323.15653.86754.10374.1037
H62.36933.86750.96323.15654.10374.1037
H72.36933.15653.86750.96324.10374.1037

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 120.270 Al1 O3 H6 120.270
Al1 O4 H7 120.270 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability