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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1923.994976
Energy at 298.15K 
HF Energy-1923.837461
Nuclear repulsion energy9.898527
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 QCISD(T)/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 1692 1605        

Unscaled Zero Point Vibrational Energy (zpe) 846.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 802.5 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 QCISD(T)/cc-pVTZ
B
6.17975

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

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 -1.605

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6572
H21.6572

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