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All results from a given calculation for GaH3 (Gallium trihydride)

using model chemistry: HSEh1PBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-1917.095675
Energy at 298.15K-1917.098474
HF Energy-1917.095675
Nuclear repulsion energy31.549870
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 HSEh1PBE/3-21G*
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' 1917 1840 0.00      
2 A2" 703 675 146.69      
3 E' 1926 1849 217.38      
3 E' 1926 1849 217.39      
4 E' 765 735 112.74      
4 E' 765 735 112.75      

Unscaled Zero Point Vibrational Energy (zpe) 4001.7 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 3841.2 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 HSEh1PBE/3-21G*
ABC
4.41692 4.41692 2.20846

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.589 0.000
H3 1.376 -0.794 0.000
H4 -1.376 -0.794 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.58891.58891.5889
H21.58892.75212.7521
H31.58892.75212.7521
H41.58892.75212.7521

picture of Gallium trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Ga1 H3 120.000 H2 Ga1 H4 120.000
H3 Ga1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ga -0.057      
2 H 0.019      
3 H 0.019      
4 H 0.019      


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