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

using model chemistry: CID/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-2150.665984
Energy at 298.15K 
HF Energy-2150.290804
Nuclear repulsion energy84.232298
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/aug-cc-pV(T+d)Z
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 1085 1085 85.74      

Unscaled Zero Point Vibrational Energy (zpe) 542.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 542.4 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 CID/aug-cc-pV(T+d)Z
B
0.49563

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/aug-cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.322
O2 0.000 0.000 -1.287

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6083
O21.6083

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