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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-1998.502839
Energy at 298.15K-1998.503148
HF Energy-1998.133196
Nuclear repulsion energy76.940500
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 MP4/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 664 644        

Unscaled Zero Point Vibrational Energy (zpe) 332.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 321.9 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 MP4/cc-pVTZ
B
0.44636

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/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
Ga11.7056
O21.7056

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