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

using model chemistry: MP2/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-469.371841
Energy at 298.15K-469.375996
HF Energy-468.545943
Nuclear repulsion energy160.803486
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-pVTZ
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' 3933 3747 0.00      
2 A' 701 668 0.00      
3 A' 626 596 0.00      
4 A" 320 305 373.29      
5 A" 291 277 9.49      
6 E' 3932 3746 132.45      
6 E' 3932 3746 132.45      
7 E' 924 881 172.61      
7 E' 924 881 172.61      
8 E' 644 614 212.06      
8 E' 644 614 212.06      
9 E' 218 208 31.64      
9 E' 218 208 31.64      
10 E" 355 338 0.00      
10 E" 355 338 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9007.9 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8583.6 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 MP2/aug-cc-pVTZ
ABC
0.21511 0.21511 0.10756

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.707 0.000
O3 -1.478 -0.854 0.000
O4 1.478 -0.854 0.000
H5 -0.809 2.220 0.000
H6 -1.519 -1.811 0.000
H7 2.327 -0.410 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70721.70721.70722.36312.36312.3631
O21.70722.95692.95690.95783.83153.1461
O31.70722.95692.95693.14610.95783.8315
O41.70722.95692.95693.83153.14610.9578
H52.36310.95783.14613.83154.09304.0930
H62.36313.83150.95783.14614.09304.0930
H72.36313.14613.83150.95784.09304.0930

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 122.399 Al1 O3 H6 122.399
Al1 O4 H7 122.400 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability