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

using model chemistry: CCD/Def2TZVPP

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 CCD/Def2TZVPP
 hartrees
Energy at 0K-2150.706380
Energy at 298.15K 
HF Energy-2150.252549
Nuclear repulsion energy83.829645
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 CCD/Def2TZVPP
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 1058 1058 63.40      

Unscaled Zero Point Vibrational Energy (zpe) 528.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 528.8 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 CCD/Def2TZVPP
B
0.49090

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.323
O2 0.000 0.000 -1.293

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6160
O21.6160

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