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

using model chemistry: B2PLYP=FULL/6-311G**

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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-2114.541212
Energy at 298.15K 
HF Energy-2114.359079
Nuclear repulsion energy56.945286
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 B2PLYP=FULL/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 871 871 11.37 84.04 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 435.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 435.3 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 B2PLYP=FULL/6-311G**
B
0.51293

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.282
C2 0.000 0.000 -1.502

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7842
C21.7842

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