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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-469.778466
Energy at 298.15K 
HF Energy-469.564819
Nuclear repulsion energy160.588248
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/6-31+G**
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' 3954 3954 0.00      
2 A' 694 694 0.00      
3 A' 625 625 0.00      
4 A" 336 336 499.99      
5 A" 288 288 1.41      
6 E' 3953 3953 131.78      
6 E' 3953 3953 131.80      
7 E' 927 927 198.47      
7 E' 927 927 198.45      
8 E' 639 639 240.66      
8 E' 639 639 240.63      
9 E' 217 217 37.59      
9 E' 217 217 37.59      
10 E" 368 368 0.00      
10 E" 368 368 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9051.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9051.9 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/6-31+G**
ABC
0.21456 0.21456 0.10728

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
O2 0.000 1.709 0.000
O3 -1.480 -0.854 0.000
O4 1.480 -0.854 0.000
H5 -0.802 2.236 0.000
H6 -1.536 -1.813 0.000
H7 2.338 -0.424 0.000

Atom - Atom Distances (Å)
  Al1 O2 O3 O4 H5 H6 H7
Al11.70851.70851.70852.37592.37592.3759
O21.70852.95922.95920.96023.84173.1641
O31.70852.95922.95923.16410.96023.8417
O41.70852.95922.95923.84173.16410.9602
H52.37590.96023.16413.84174.11524.1152
H62.37593.84170.96023.16414.11524.1152
H72.37593.16413.84170.96024.11524.1152

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 123.358 Al1 O3 H6 123.358
Al1 O4 H7 123.358 O2 Al1 O3 120.000
O2 Al1 O4 120.000 O3 Al1 O4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability