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

using model chemistry: CID/cc-pVDZ

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 CID/cc-pVDZ
 hartrees
Energy at 0K-2150.450624
Energy at 298.15K 
HF Energy-2150.183523
Nuclear repulsion energy83.376557
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 CID/cc-pVDZ
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 1056 976 42.48      

Unscaled Zero Point Vibrational Energy (zpe) 528.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 488.0 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 CID/cc-pVDZ
B
0.48561

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.325
O2 0.000 0.000 -1.300

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6248
O21.6248

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