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

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-1925.314681
Energy at 298.15K-1925.317496
HF Energy-1924.961569
Nuclear repulsion energy32.100544
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)=FULL/TZVP
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' 2005 1917        
2 A2" 733 701        
3 E' 2003 1915        
3 E' 2003 1915        
4 E' 760 727        
4 E' 760 727        

Unscaled Zero Point Vibrational Energy (zpe) 4132.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3950.3 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 CCSD(T)=FULL/TZVP
ABC
4.57289 4.57289 2.28645

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.000
H2 0.000 1.562 0.000
H3 1.352 -0.781 0.000
H4 -1.352 -0.781 0.000

Atom - Atom Distances (Å)
  Ga1 H2 H3 H4
Ga11.56161.56161.5616
H21.56162.70472.7047
H31.56162.70472.7047
H41.56162.70472.7047

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