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

using model chemistry: CCD/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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-1925.202013
Energy at 298.15K-1925.204851
HF Energy-1925.001383
Nuclear repulsion energy32.185314
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 CCD/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' 2025 1938 0.00      
2 A2" 735 704 203.32      
3 E' 2010 1924 253.66      
3 E' 2010 1924 253.66      
4 E' 787 753 157.57      
4 E' 787 753 157.57      

Unscaled Zero Point Vibrational Energy (zpe) 4177.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3997.6 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 CCD/aug-cc-pVTZ
ABC
4.59663 4.59663 2.29831

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.558 0.000
H3 1.349 -0.779 0.000
H4 -1.349 -0.779 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.55751.55751.5575
H21.55752.69772.6977
H31.55752.69772.6977
H41.55752.69772.6977

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