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

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-1925.214089
Energy at 298.15K-1925.216922
HF Energy-1925.001373
Nuclear repulsion energy32.192282
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 CCSD(T)/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' 2016 1955        
2 A2" 732 710        
3 E' 2004 1944        
3 E' 2004 1943        
4 E' 784 760        
4 E' 782 758        

Unscaled Zero Point Vibrational Energy (zpe) 4160.6 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 4035.4 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 CCSD(T)/aug-cc-pVTZ
ABC
4.59907 4.59907 2.29953

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.557 0.000
H3 1.349 -0.779 0.000
H4 -1.349 -0.779 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.55711.55711.5571
H21.55712.69702.6970
H31.55712.69702.6970
H41.55712.69702.6970

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