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All results from a given calculation for GeC (Germanium monocarbide)

using model chemistry: MP2=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Π
Energy calculated at MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-2113.448254
Energy at 298.15K 
HF Energy-2113.127645
Nuclear repulsion energy57.410597
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 MP2=FULL/daug-cc-pVTZ
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 765 765 0.70 7.69 0.11 0.20

Unscaled Zero Point Vibrational Energy (zpe) 382.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 382.4 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 MP2=FULL/daug-cc-pVTZ
B
0.52135

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.279
C2 0.000 0.000 -1.490

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7697
C21.7697

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