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

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-469.073210
Energy at 298.15K-469.077385
HF Energy-468.430276
Nuclear repulsion energy160.292982
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 QCISD/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' 3997 3778 0.00      
2 A' 697 659 0.00      
3 A' 628 594 0.00      
4 A" 336 318 514.09      
5 A" 287 272 5.78      
6 E' 3996 3778 118.64      
6 E' 3996 3778 118.64      
7 E' 930 880 199.96      
7 E' 930 880 199.96      
8 E' 645 610 250.88      
8 E' 645 610 250.88      
9 E' 218 206 39.35      
9 E' 218 206 39.35      
10 E" 368 348 0.00      
10 E" 368 348 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9130.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8632.0 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 QCISD/6-31+G**
ABC
0.21367 0.21367 0.10683

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.712 0.000
O3 -1.483 -0.856 0.000
O4 1.483 -0.856 0.000
H5 -0.800 2.242 0.000
H6 -1.541 -1.813 0.000
H7 2.341 -0.428 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71221.71221.71222.38002.38002.3800
O21.71222.96562.96560.95913.84783.1721
O31.71222.96562.96563.17210.95913.8478
O41.71222.96562.96563.84783.17210.9591
H52.38000.95913.17213.84784.12224.1222
H62.38003.84780.95913.17214.12224.1222
H72.38003.17213.84780.95914.12224.1222

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 123.504 Al1 O3 H6 123.504
Al1 O4 H7 123.504 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability