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All results from a given calculation for GaO (Gallium monoxide)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-1998.686303
Energy at 298.15K 
HF Energy-1998.039139
Nuclear repulsion energy76.848148
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/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 620 587 145.55 5142.14 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 310.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 293.7 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/6-311G*
B
0.44525

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.350
O2 0.000 0.000 -1.357

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.7077
O21.7077

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