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All results from a given calculation for AlH3 (aluminum trihydride)

using model chemistry: TPSSh/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-244.226901
Energy at 298.15K-244.229336
HF Energy-244.226901
Nuclear repulsion energy13.602015
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 TPSSh/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 1938 1870 0.00      
2 A2" 709 684 334.65      
3 E' 1946 1878 255.34      
3 E' 1946 1878 255.32      
4 E' 785 757 210.87      
4 E' 785 757 210.86      

Unscaled Zero Point Vibrational Energy (zpe) 4054.0 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 3913.0 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 TPSSh/aug-cc-pVTZ
ABC
4.44070 4.44070 2.22035

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
H2 0.000 1.585 0.000
H3 1.372 -0.792 0.000
H4 -1.372 -0.792 0.000

Atom - Atom Distances (Å)
  Al1 H2 H3 H4
Al11.58471.58471.5847
H21.58472.74472.7447
H31.58472.74472.7447
H41.58472.74472.7447

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