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

using model chemistry: MP3=FULL/daug-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 MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-469.170035
Energy at 298.15K-469.174161
HF Energy-468.471385
Nuclear repulsion energy160.021837
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/daug-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' 4011 4011 0.00      
2 A' 700 700 0.00      
3 A' 600 600 0.00      
4 A" 324 324 396.05      
5 A" 287 287 13.31      
6 E' 4009 4009 119.28      
6 E' 4009 4009 119.28      
7 E' 923 923 168.39      
7 E' 923 923 168.39      
8 E' 630 630 231.43      
8 E' 630 630 231.43      
9 E' 217 217 33.30      
9 E' 217 217 33.30      
10 E" 354 354 0.00      
10 E" 354 354 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9094.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9094.2 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/daug-cc-pVDZ
ABC
0.21274 0.21274 0.10637

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-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 1.716 0.000
O3 -1.486 -0.858 0.000
O4 1.486 -0.858 0.000
H5 -0.798 2.242 0.000
H6 -1.543 -1.812 0.000
H7 2.340 -0.430 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.71641.71641.71642.37962.37962.3796
O21.71642.97282.97280.95513.85063.1758
O31.71642.97282.97283.17580.95513.8506
O41.71642.97282.97283.85063.17580.9551
H52.37960.95513.17583.85064.12164.1216
H62.37963.85060.95513.17584.12164.1216
H72.37963.17583.85060.95514.12164.1216

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 123.386 Al1 O3 H6 123.386
Al1 O4 H7 123.386 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability