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

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-468.991610
Energy at 298.15K-468.995952
HF Energy-468.428724
Nuclear repulsion energy160.120906
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 CISD/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' 4079 3760 0.00      
2 A' 720 664 0.00      
3 A' 661 609 0.00      
4 A" 346 319 480.53      
5 A" 298 275 0.65      
6 E' 4075 3757 142.52      
6 E' 4075 3757 142.52      
7 E' 957 883 144.87      
7 E' 957 883 144.87      
8 E' 692 638 229.03      
8 E' 692 638 229.03      
9 E' 235 216 33.37      
9 E' 235 216 33.37      
10 E" 367 338 0.00      
10 E" 367 338 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9377.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8644.5 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 CISD/cc-pVDZ
ABC
0.21299 0.21299 0.10650

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.717 0.000
O3 -1.487 -0.859 0.000
O4 1.487 -0.859 0.000
H5 -0.815 2.213 0.000
H6 -1.509 -1.812 0.000
H7 2.324 -0.401 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71711.71711.71712.35822.35822.3582
O21.71712.97412.97410.95363.83823.1443
O31.71712.97412.97413.14430.95363.8382
O41.71712.97412.97413.83823.14430.9536
H52.35820.95363.14433.83824.08444.0844
H62.35823.83820.95363.14434.08444.0844
H72.35823.14433.83820.95364.08444.0844

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 121.335 Al1 O3 H6 121.335
Al1 O4 H7 121.335 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability