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All results from a given calculation for GeO (Germanium monoxide)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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 MP4=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2151.032353
Energy at 298.15K-2151.032347
HF Energy-2150.200519
Nuclear repulsion energy80.215514
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=FULL/6-311+G(3df,2p)
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 749 749        

Unscaled Zero Point Vibrational Energy (zpe) 374.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 374.6 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 MP4=FULL/6-311+G(3df,2p)
B
0.44953

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.338
O2 0.000 0.000 -1.351

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6887
O21.6887

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