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

using model chemistry: MP3=FULL/3-21G

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 MP3=FULL/3-21G
 hartrees
Energy at 0K-2139.979316
Energy at 298.15K-2139.979399
HF Energy-2139.799899
Nuclear repulsion energy83.795572
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 MP3=FULL/3-21G
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 1147 1147 26.97      

Unscaled Zero Point Vibrational Energy (zpe) 573.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 573.3 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 MP3=FULL/3-21G
B
0.49050

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

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
Ge11.6167
O21.6167

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