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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-2111.079033
Energy at 298.15K 
HF Energy-2110.958584
Nuclear repulsion energy55.749739
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 MP2/6-31G**
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 747 699 3.25      

Unscaled Zero Point Vibrational Energy (zpe) 373.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 349.6 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 MP2/6-31G**
B
0.49162

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.288
C2 0.000 0.000 -1.535

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8225
C21.8225

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 MP2/6-31G**
 hartrees
Energy at 0K-2111.067607
Energy at 298.15K-2111.066383
HF Energy-2110.841694
Nuclear repulsion energy57.644168
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 MP2/6-31G**
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 862 807 20.51      

Unscaled Zero Point Vibrational Energy (zpe) 431.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 403.6 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 MP2/6-31G**
B
0.52560

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.278
C2 0.000 0.000 -1.484

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7626
C21.7626

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