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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2113.545697
Energy at 298.15K 
HF Energy-2113.090420
Nuclear repulsion energy56.639170
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/Def2TZVPP
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 724 724 0.05 4.70 0.50 0.67

Unscaled Zero Point Vibrational Energy (zpe) 362.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 362.1 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/Def2TZVPP
B
0.50743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.283
C2 0.000 0.000 -1.511

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7938
C21.7938

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