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

using model chemistry: CISD/3-21G*

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 CISD/3-21G*
 hartrees
Energy at 0K-1914.629316
Energy at 298.15K 
HF Energy-1914.550213
Nuclear repulsion energy9.580209
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 CISD/3-21G*
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 1584 1480 606.02      

Unscaled Zero Point Vibrational Energy (zpe) 792.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 740.0 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 CISD/3-21G*
B
5.78815

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.054
H2 0.000 0.000 -1.659

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.7123
H21.7123

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