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

using model chemistry: QCISD(T)/daug-cc-pVDZ

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(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-469.183386
Energy at 298.15K-469.187582
HF Energy-468.469470
Nuclear repulsion energy158.972965
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(T)/daug-cc-pVDZ
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' 3898 3898        
2 A' 699 699        
3 A' 635 635        
4 A" 325 325        
5 A" 285 285        
6 E' 3898 3898        
6 E' 3898 3898        
7 E' 902 902        
7 E' 902 902        
8 E' 680 680        
8 E' 678 678        
9 E' 219 219        
9 E' 216 216        
10 E" 359 359        
10 E" 359 359        

Unscaled Zero Point Vibrational Energy (zpe) 8976.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8976.3 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 QCISD(T)/daug-cc-pVDZ
ABC
0.21002 0.21002 0.10501

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.729 0.000
O3 -1.498 -0.865 0.000
O4 1.498 -0.865 0.000
H5 -0.826 2.224 0.000
H6 -1.513 -1.827 0.000
H7 2.339 -0.397 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.72951.72941.72942.37222.37212.3721
O21.72952.99552.99550.96233.86493.1608
O31.72942.99552.99553.16080.96233.8649
O41.72942.99552.99553.86493.16080.9623
H52.37220.96233.16083.86494.10874.1087
H62.37213.86490.96233.16084.10874.1087
H72.37213.16083.86490.96234.10874.1087

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 120.912 Al1 O3 H6 120.912
Al1 O4 H7 120.912 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability