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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-1924.157102
Energy at 298.15K 
HF Energy-1923.799274
Nuclear repulsion energy9.951731
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/Def2TZVPP
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 1684 1684 786.99 328.95 0.53 0.69

Unscaled Zero Point Vibrational Energy (zpe) 841.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 841.9 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 MP2=FULL/Def2TZVPP
B
6.24579

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

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 -1.597

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.6484
H21.6484

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