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

using model chemistry: CCSD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCSD/cc-pV(T+d)Z
 hartrees
Energy at 0K-469.358153
Energy at 298.15K-469.362387
HF Energy-468.546769
Nuclear repulsion energy162.353196
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 CCSD/cc-pV(T+d)Z
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' 3995 3995 0.00      
2 A' 719 719 0.00      
3 A' 638 638 0.00      
4 A" 331 331 408.35      
5 A" 291 291 0.04      
6 E' 3994 3994 115.48      
6 E' 3994 3994 115.48      
7 E' 955 955 164.57      
7 E' 955 955 164.57      
8 E' 650 650 225.42      
8 E' 650 650 225.42      
9 E' 225 225 32.34      
9 E' 225 225 32.34      
10 E" 361 361 0.00      
10 E" 361 361 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9171.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9171.7 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 CCSD/cc-pV(T+d)Z
ABC
0.21944 0.21944 0.10972

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.690 0.000
O3 -1.464 -0.845 0.000
O4 1.464 -0.845 0.000
H5 -0.804 2.201 0.000
H6 -1.504 -1.797 0.000
H7 2.308 -0.404 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.68991.68991.68992.34352.34352.3435
O21.68992.92702.92700.95303.79763.1166
O31.68992.92702.92703.11660.95303.7976
O41.68992.92702.92703.79763.11660.9530
H52.34350.95303.11663.79764.05904.0590
H62.34353.79760.95303.11664.05904.0590
H72.34353.11663.79760.95304.05904.0590

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 122.438 Al1 O3 H6 122.438
Al1 O4 H7 122.438 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability