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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Π
2 1 yes C*V 1Σ

State 1 (3Π)

Jump to S2C1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-2111.104870
Energy at 298.15K 
HF Energy-2110.958748
Nuclear repulsion energy55.592785
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 CCD/6-31G**
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 744 697 6.34      

Unscaled Zero Point Vibrational Energy (zpe) 371.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 348.7 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 CCD/6-31G**
B
0.48885

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.289
C2 0.000 0.000 -1.539

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8276
C21.8276

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

State 2 (1Σ)

Jump to S1C1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-2111.073226
Energy at 298.15K-2111.072010
HF Energy-2110.842302
Nuclear repulsion energy58.037641
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 CCD/6-31G**
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 892 836 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 445.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 418.0 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 CCD/6-31G**
B
0.53280

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.276
C2 0.000 0.000 -1.474

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7506
C21.7506

picture of Germanium monocarbide state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability