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

using model chemistry: MP3=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-466.237432
Energy at 298.15K-466.241360
HF Energy-465.853730
Nuclear repulsion energy161.640496
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 MP3=FULL/3-21G
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' 3839 3839 0.00      
2 A' 791 791 0.00      
3 A' 499 499 0.00      
4 A" 334 334 660.90      
5 A" 258 258 146.75      
6 E' 3840 3840 58.81      
6 E' 3840 3840 58.81      
7 E' 1053 1053 109.09      
7 E' 1053 1053 109.09      
8 E' 517 517 354.26      
8 E' 517 517 354.26      
9 E' 282 282 51.50      
9 E' 282 282 51.50      
10 E" 272 272 0.00      
10 E" 272 272 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8824.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8824.2 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 MP3=FULL/3-21G
ABC
0.21764 0.21764 0.10882

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.686 0.000
O3 -1.461 -0.843 0.000
O4 1.461 -0.843 0.000
H5 -0.684 2.373 0.000
H6 -1.713 -1.779 0.000
H7 2.397 -0.594 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68651.68651.68652.46962.46962.4696
O21.68652.92102.92100.96903.86563.3088
O31.68652.92102.92103.30880.96903.8656
O41.68652.92102.92103.86563.30880.9690
H52.46960.96903.30883.86564.27754.2775
H62.46963.86560.96903.30884.27754.2775
H72.46963.30883.86560.96904.27754.2775

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 135.119 Al1 O3 H6 135.119
Al1 O4 H7 135.119 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability