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

using model chemistry: MP2=FULL/cc-pVTZ

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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-1924.019049
Energy at 298.15K 
HF Energy-1923.837229
Nuclear repulsion energy10.032829
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 MP2=FULL/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 Σ 1844 1751 826.81 313.05 0.61 0.76

Unscaled Zero Point Vibrational Energy (zpe) 922.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 875.4 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 MP2=FULL/cc-pVTZ
B
6.34800

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.051
H2 0.000 0.000 -1.584

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6351
H21.6351

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