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

using model chemistry: CCSD=FULL/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 3Π
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2111.474289
Energy at 298.15K 
HF Energy-2111.186364
Nuclear repulsion energy56.501054
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=FULL/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 855 805 9.96      

Unscaled Zero Point Vibrational Energy (zpe) 427.7 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 402.7 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=FULL/6-31G(2df,p)
B
0.50496

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.284
C2 0.000 0.000 -1.514

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7982
C21.7982

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