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

using model chemistry: TPSSh/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1926.572127
Energy at 298.15K-1926.574938
HF Energy-1926.572127
Nuclear repulsion energy31.920714
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/cc-pVDZ
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' 1981 1927 0.00      
2 A2" 720 700 179.65      
3 E' 1985 1930 257.31      
3 E' 1985 1930 257.28      
4 E' 762 741 146.08      
4 E' 762 741 146.06      

Unscaled Zero Point Vibrational Energy (zpe) 4097.4 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 3984.3 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/cc-pVDZ
ABC
4.52136 4.52136 2.26068

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.570 0.000
H3 1.360 -0.785 0.000
H4 -1.360 -0.785 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.57051.57051.5705
H21.57052.72012.7201
H31.57052.72012.7201
H41.57052.72012.7201

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