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

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-469.174847
Energy at 298.15K-469.179081
HF Energy-468.495541
Nuclear repulsion energy161.603739
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 CCSD/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' 4022 4022 0.00      
2 A' 712 712 0.00      
3 A' 636 636 0.00      
4 A" 340 340 505.79      
5 A" 287 287 8.71      
6 E' 4021 4021 100.08      
6 E' 4021 4021 100.08      
7 E' 960 960 172.35      
7 E' 960 960 172.35      
8 E' 650 650 242.90      
8 E' 650 650 242.90      
9 E' 230 230 38.57      
9 E' 230 230 38.57      
10 E" 357 357 0.00      
10 E" 357 357 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9216.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9216.6 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 CCSD/6-311G**
ABC
0.21726 0.21726 0.10863

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -0.809 2.204 0.000
H6 -1.504 -1.802 0.000
H7 2.313 -0.402 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69911.69911.69912.34722.34722.3472
O21.69912.94292.94290.95303.81043.1242
O31.69912.94292.94293.12420.95303.8104
O41.69912.94292.94293.81043.12420.9530
H52.34720.95303.12423.81044.06544.0654
H62.34723.81040.95303.12424.06544.0654
H72.34723.12423.81040.95304.06544.0654

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 121.958 Al1 O3 H6 121.958
Al1 O4 H7 121.958 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability