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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-469.086720
Energy at 298.15K-469.090931
HF Energy-468.426219
Nuclear repulsion energy158.757487
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 MP4/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3904 3775        
2 A' 712 688        
3 A' 645 623        
4 A" 308 298        
5 A" 288 279        
6 E' 3903 3774        
6 E' 3903 3774        
7 E' 928 898        
7 E' 928 897        
8 E' 701 678        
8 E' 699 676        
9 E' 229 222        
9 E' 227 219        
10 E" 348 336        
10 E" 348 336        

Unscaled Zero Point Vibrational Energy (zpe) 9034.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8735.6 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 MP4/cc-pVDZ
ABC
0.20951 0.20951 0.10476

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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 1.734 0.000
O3 -1.502 -0.867 0.000
O4 1.502 -0.867 0.000
H5 -0.854 2.184 0.000
H6 -1.465 -1.831 0.000
H7 2.318 -0.353 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.73411.73411.73412.34502.34502.3450
O21.73413.00363.00360.96493.85453.1193
O31.73413.00363.00363.11930.96493.8545
O41.73413.00363.00363.85453.11930.9649
H52.34500.96493.11933.85454.06174.0617
H62.34503.85450.96493.11934.06174.0617
H72.34503.11933.85450.96494.06174.0617

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 117.801 Al1 O3 H6 117.801
Al1 O4 H7 117.801 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability