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

using model chemistry: B2PLYP=FULL/6-311G**

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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-1925.084871
Energy at 298.15K 
HF Energy-1924.940050
Nuclear repulsion energy9.823966
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 B2PLYP=FULL/6-311G**
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 1610 1610 818.82 317.87 0.61 0.76

Unscaled Zero Point Vibrational Energy (zpe) 804.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 804.9 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 B2PLYP=FULL/6-311G**
B
6.08644

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

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 -1.618

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6698
H21.6698

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