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

using model chemistry: CCSD=FULL/6-31G*

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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-1996.300394
Energy at 298.15K 
HF Energy-1996.041745
Nuclear repulsion energy76.043296
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 CCSD=FULL/6-31G*
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 721 685 1.86      

Unscaled Zero Point Vibrational Energy (zpe) 360.7 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 342.6 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 CCSD=FULL/6-31G*
B
0.43598

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.354
O2 0.000 0.000 -1.372

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.7258
O21.7258

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