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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-2148.658963
Energy at 298.15K-2148.659024
HF Energy-2148.327709
Nuclear repulsion energy82.061280
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 QCISD/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 1002 949 21.56      

Unscaled Zero Point Vibrational Energy (zpe) 501.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 474.6 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 QCISD/6-31G(2df,p)
B
0.47041

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.332
O2 0.000 0.000 -1.326

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6576
O21.6576

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