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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-469.195636
Energy at 298.15K-469.199811
HF Energy-468.494590
Nuclear repulsion energy161.141175
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 MP4/6-311G**
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' 3976 3855        
2 A' 700 679        
3 A' 632 613        
4 A" 322 312        
5 A" 283 274        
6 E' 3975 3855        
6 E' 3975 3854        
7 E' 947 919        
7 E' 947 918        
8 E' 651 631        
8 E' 648 629        
9 E' 229 222        
9 E' 226 219        
10 E" 350 339        
10 E" 350 339        

Unscaled Zero Point Vibrational Energy (zpe) 9105.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8829.4 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 MP4/6-311G**
ABC
0.21605 0.21605 0.10802

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.705 0.000
O3 -1.477 -0.853 0.000
O4 1.477 -0.853 0.000
H5 -0.825 2.189 0.000
H6 -1.483 -1.809 0.000
H7 2.308 -0.380 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70511.70511.70512.33902.33902.3390
O21.70512.95342.95340.95603.81393.1105
O31.70512.95342.95343.11050.95603.8139
O41.70512.95342.95343.81393.11050.9560
H52.33900.95603.11053.81394.05124.0512
H62.33903.81390.95603.11054.05124.0512
H72.33903.11053.81390.95604.05124.0512

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 120.392 Al1 O3 H6 120.392
Al1 O4 H7 120.391 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability