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

using model chemistry: QCISD/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 QCISD/cc-pCVTZ
 hartrees
Energy at 0K-469.368911
Energy at 298.15K-469.373143
HF Energy-468.546193
Nuclear repulsion energy162.157251
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 QCISD/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' 3981 3981 0.00      
2 A' 718 718 0.00      
3 A' 642 642 0.00      
4 A" 325 325 402.61      
5 A" 289 289 0.04      
6 E' 3980 3980 113.45      
6 E' 3980 3980 113.45      
7 E' 952 952 161.58      
7 E' 952 952 161.58      
8 E' 655 655 222.05      
8 E' 655 655 222.05      
9 E' 224 224 31.96      
9 E' 224 224 31.96      
10 E" 358 358 0.00      
10 E" 358 358 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9146.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9146.9 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 QCISD/cc-pCVTZ
ABC
0.21887 0.21887 0.10943

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 -1.466 -0.846 0.000
O4 1.466 -0.846 0.000
H5 -0.806 2.200 0.000
H6 -1.502 -1.798 0.000
H7 2.309 -0.402 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.69241.69241.69242.34332.34332.3433
O21.69242.93142.93140.95303.80043.1169
O31.69242.93142.93143.11690.95303.8004
O41.69242.93142.93143.80043.11690.9530
H52.34330.95303.11693.80044.05874.0587
H62.34333.80040.95303.11694.05874.0587
H72.34333.11693.80040.95304.05874.0587

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 122.194 Al1 O3 H6 122.194
Al1 O4 H7 122.194 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability