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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2150.474351
Energy at 298.15K-2150.474421
HF Energy-2150.187437
Nuclear repulsion energy83.236182
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/6-311G*
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 1053 1006 44.00      

Unscaled Zero Point Vibrational Energy (zpe) 526.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 502.9 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 CCD/6-311G*
B
0.48398

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.326
O2 0.000 0.000 -1.302

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6275
O21.6275

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