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

using model chemistry: CCSD/6-31G(2df,p)

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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-2148.653714
Energy at 298.15K 
HF Energy-2148.328912
Nuclear repulsion energy82.651815
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 CCSD/6-31G(2df,p)
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 1062 1004 43.65      

Unscaled Zero Point Vibrational Energy (zpe) 531.0 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 502.1 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 CCSD/6-31G(2df,p)
B
0.47721

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.328
O2 0.000 0.000 -1.311

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6390
O21.6390

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