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

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-468.719960
Energy at 298.15K-468.723807
HF Energy-468.308760
Nuclear repulsion energy159.590841
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/6-31G
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' 3960 3816 0.00      
2 A' 734 707 0.00      
3 A' 418 402 0.00      
4 A" 401 386 935.44      
5 A" 290 279 3.28      
6 E' 3960 3816 132.67      
6 E' 3960 3816 132.67      
7 E' 976 940 140.76      
7 E' 976 940 140.76      
8 E' 418 403 370.00      
8 E' 418 403 370.00      
9 E' 251 241 75.87      
9 E' 251 241 75.87      
10 E" 350 337 0.00      
10 E" 350 337 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8855.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8533.1 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/6-31G
ABC
0.21112 0.21112 0.10556

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

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 -1.480 -0.854 0.000
O4 1.480 -0.854 0.000
H5 -0.561 2.486 0.000
H6 -1.872 -1.729 0.000
H7 2.433 -0.757 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70851.70851.70852.54842.54842.5484
O21.70852.95912.95910.95863.91413.4642
O31.70852.95912.95913.46420.95863.9141
O41.70852.95912.95913.91413.46420.9586
H52.54840.95863.46423.91414.41404.4140
H62.54843.91410.95863.46424.41404.4140
H72.54843.46423.91410.95864.41404.4140

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 144.195 Al1 O3 H6 144.195
Al1 O4 H7 144.195 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability