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

using model chemistry: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-1998.510009
Energy at 298.15K-1998.510364
HF Energy-1998.133227
Nuclear repulsion energy76.920907
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(T)/cc-pVTZ
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 771 752        

Unscaled Zero Point Vibrational Energy (zpe) 385.5 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 375.8 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(T)/cc-pVTZ
B
0.44614

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

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 -1.356

Atom - Atom Distances (Å)
  Ga1 O2
Ga11.7060
O21.7060

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