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

using model chemistry: B2PLYP=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at B2PLYP=FULL/cc-pCVTZ
 hartrees
Energy at 0K-470.080747
Energy at 298.15K-470.084959
HF Energy-469.682428
Nuclear repulsion energy162.142716
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 B2PLYP=FULL/cc-pCVTZ
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' 3934 3934 0.10      
2 A' 712 712 0.00      
3 A' 639 639 0.00      
4 A" 321 321 385.12      
5 A" 287 287 2.46      
6 E' 3933 3933 119.16      
6 E' 3933 3933 119.19      
7 E' 944 944 154.50      
7 E' 944 944 154.54      
8 E' 653 653 217.09      
8 E' 653 653 217.11      
9 E' 224 224 29.70      
9 E' 224 224 29.69      
10 E" 357 357 0.00      
10 E" 357 357 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9056.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9056.1 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 B2PLYP=FULL/cc-pCVTZ
ABC
0.21892 0.21892 0.10946

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pCVTZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.692 0.000
O3 -1.465 -0.846 0.000
O4 1.465 -0.846 0.000
H5 -0.807 2.204 0.000
H6 -1.506 -1.801 0.000
H7 2.312 -0.404 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69191.69191.69192.34712.34712.3471
O21.69192.93042.93040.95553.80313.1204
O31.69192.93042.93043.12040.95553.8031
O41.69192.93042.93043.80313.12040.9555
H52.34710.95553.12043.80314.06524.0652
H62.34713.80310.95553.12044.06524.0652
H72.34713.12043.80310.95554.06524.0652

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 122.419 Al1 O3 H6 122.419
Al1 O4 H7 122.419 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability