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

using model chemistry: MP4=FULL/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 MP4=FULL/6-311G**
 hartrees
Energy at 0K-469.378933
Energy at 298.15K-469.383117
HF Energy-468.494727
Nuclear repulsion energy161.236817
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=FULL/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' 3980 3827        
2 A' 702 675        
3 A' 631 607        
4 A" 324 311        
5 A" 284 273        
6 E' 3980 3826        
6 E' 3979 3826        
7 E' 950 914        
7 E' 950 914        
8 E' 650 625        
8 E' 648 623        
9 E' 230 221        
9 E' 226 218        
10 E" 352 339        
10 E" 352 339        

Unscaled Zero Point Vibrational Energy (zpe) 9119.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8768.0 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=FULL/6-311G**
ABC
0.21630 0.21630 0.10815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.704 0.000
O3 -1.476 -0.852 0.000
O4 1.476 -0.852 0.000
H5 -0.823 2.189 0.000
H6 -1.484 -1.807 0.000
H7 2.307 -0.382 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70401.70401.70402.33882.33882.3388
O21.70402.95152.95150.95553.81233.1103
O31.70402.95152.95153.11030.95553.8123
O41.70402.95152.95153.81233.11030.9555
H52.33880.95553.11033.81234.05084.0508
H62.33883.81230.95553.11034.05084.0508
H72.33883.11033.81230.95554.05084.0508

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 120.505 Al1 O3 H6 120.505
Al1 O4 H7 120.505 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability