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

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-2148.349016
Energy at 298.15K-2148.349089
HF Energy-2148.089907
Nuclear repulsion energy83.007399
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 MP3/6-31+G**
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 1078 1003 66.92      

Unscaled Zero Point Vibrational Energy (zpe) 538.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 501.4 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 MP3/6-31+G**
B
0.48132

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.327
O2 0.000 0.000 -1.308

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6348
O21.6348

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