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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-469.577859
Energy at 298.15K 
HF Energy-469.439304
Nuclear repulsion energy160.021148
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 B2PLYP=FULLultrafine/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' 3962 3962 0.08      
2 A' 730 730 0.00      
3 A' 433 433 0.01      
4 A" 387 387 857.17      
5 A" 283 283 4.56      
6 E' 3962 3962 138.52      
6 E' 3962 3962 138.48      
7 E' 975 975 126.13      
7 E' 975 975 126.15      
8 E' 424 424 353.45      
8 E' 423 423 353.37      
9 E' 242 242 67.41      
9 E' 242 242 67.45      
10 E" 349 349 0.00      
10 E" 349 349 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8848.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8848.1 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 B2PLYP=FULLultrafine/6-31G
ABC
0.21238 0.21238 0.10619

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.705 0.000
O3 -1.476 -0.852 0.000
O4 1.476 -0.852 0.000
H5 -0.595 2.455 0.000
H6 -1.829 -1.743 0.000
H7 2.423 -0.712 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70481.70481.70482.52592.52592.5259
O21.70482.95282.95280.95733.90233.4228
O31.70482.95282.95283.42280.95733.9023
O41.70482.95282.95283.90233.42280.9573
H52.52590.95733.42283.90234.37514.3751
H62.52593.90230.95733.42284.37514.3751
H72.52593.42283.90230.95734.37514.3751

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 141.589 Al1 O3 H6 141.589
Al1 O4 H7 141.589 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability