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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-469.224863
Energy at 298.15K-469.229020
HF Energy-468.521738
Nuclear repulsion energy160.817128
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)/TZVP
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' 3946 3798        
2 A' 691 665        
3 A' 626 602        
4 A" 332 319        
5 A" 284 274        
6 E' 3946 3798        
6 E' 3945 3797        
7 E' 930 895        
7 E' 930 895        
8 E' 641 617        
8 E' 639 615        
9 E' 217 209        
9 E' 214 206        
10 E" 364 350        
10 E" 364 350        

Unscaled Zero Point Vibrational Energy (zpe) 9034.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8695.3 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)/TZVP
ABC
0.21519 0.21519 0.10759

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.708 0.000
O3 -1.479 -0.854 0.000
O4 1.479 -0.854 0.000
H5 -0.818 2.207 0.000
H6 -1.502 -1.812 0.000
H7 2.320 -0.395 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70771.70771.70772.35342.35342.3534
O21.70772.95782.95780.95853.82673.1309
O31.70772.95782.95783.13090.95853.8267
O41.70772.95782.95783.82673.13090.9585
H52.35340.95853.13093.82674.07634.0763
H62.35343.82670.95853.13094.07634.0763
H72.35343.13093.82670.95854.07634.0763

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 121.366 Al1 O3 H6 121.366
Al1 O4 H7 121.366 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability