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

using model chemistry: MP2=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 MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2150.922074
Energy at 298.15K 
HF Energy-2150.298155
Nuclear repulsion energy83.446320
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 MP2=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 995 951 25.92 64.78 0.15 0.25

Unscaled Zero Point Vibrational Energy (zpe) 497.4 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 475.7 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 MP2=FULL/aug-cc-pVQZ
B
0.48642

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.325
O2 0.000 0.000 -1.299

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6234
O21.6234

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