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

using model chemistry: CCSD(T)/6-311G**

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(T)/6-311G**
 hartrees
Energy at 0K-469.192601
Energy at 298.15K-469.196804
HF Energy-468.494943
Nuclear repulsion energy161.330815
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(T)/6-311G**
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' 3987 3846        
2 A' 704 679        
3 A' 634 612        
4 A" 331 319        
5 A" 284 274        
6 E' 3986 3846        
6 E' 3986 3845        
7 E' 952 919        
7 E' 952 919        
8 E' 651 628        
8 E' 649 626        
9 E' 230 222        
9 E' 227 219        
10 E" 354 342        
10 E" 354 342        

Unscaled Zero Point Vibrational Energy (zpe) 9141.2 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 8818.5 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(T)/6-311G**
ABC
0.21656 0.21656 0.10828

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.703 0.000
O3 -1.475 -0.851 0.000
O4 1.475 -0.851 0.000
H5 -0.819 2.194 0.000
H6 -1.490 -1.806 0.000
H7 2.309 -0.387 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70261.70261.70262.34162.34162.3416
O21.70262.94912.94910.95523.81223.1145
O31.70262.94912.94913.11450.95523.8122
O41.70262.94912.94913.81223.11450.9552
H52.34160.95523.11453.81224.05574.0557
H62.34163.81220.95523.11454.05574.0557
H72.34163.11453.81220.95524.05574.0557

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 120.925 Al1 O3 H6 120.925
Al1 O4 H7 120.925 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability