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All results from a given calculation for GaH (Gallium monohydride)

using model chemistry: CCSD(T)/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/cc-pVTZ-PP
 hartrees
Energy at 0K-259.032535
Energy at 298.15K 
HF Energy-258.876881
Nuclear repulsion energy6.702066
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)/cc-pVTZ-PP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1653 1653        

Unscaled Zero Point Vibrational Energy (zpe) 826.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 826.6 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 CCSD(T)/cc-pVTZ-PP
B
6.17447

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ-PP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.052
H2 0.000 0.000 -1.606

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6579
H21.6579

picture of Gallium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability