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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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 CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2150.922130
Energy at 298.15K-2150.922195
HF Energy-2150.298507
Nuclear repulsion energy83.734302
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)=FULL/aug-cc-pVQZ
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 1020 977        

Unscaled Zero Point Vibrational Energy (zpe) 510.0 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 488.6 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(T)=FULL/aug-cc-pVQZ
B
0.48983

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.324
O2 0.000 0.000 -1.294

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6178
O21.6178

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