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

using model chemistry: MP4/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 MP4/cc-pVTZ-PP
 hartrees
Energy at 0K-259.033741
Energy at 298.15K 
HF Energy-258.876858
Nuclear repulsion energy6.720421
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 MP4/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 1673 1673        

Unscaled Zero Point Vibrational Energy (zpe) 836.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 836.6 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 MP4/cc-pVTZ-PP
B
6.20834

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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 -1.602

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6534
H21.6534

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