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

using model chemistry: QCISD/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
2 1 yes C*V 1Σ

State 1 (3Π)

Jump to S2C1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-2111.379416
Energy at 298.15K 
HF Energy-2111.187115
Nuclear repulsion energy55.998203
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 QCISD/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 833 789 7.84      

Unscaled Zero Point Vibrational Energy (zpe) 416.5 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 394.6 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 QCISD/6-31G(2df,p)
B
0.49601

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.286
C2 0.000 0.000 -1.528

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8144
C21.8144

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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-2111.348922
Energy at 298.15K-2111.347713
HF Energy-2111.073162
Nuclear repulsion energy58.542638
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 QCISD/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 915 867 2.79      

Unscaled Zero Point Vibrational Energy (zpe) 457.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 433.2 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 QCISD/6-31G(2df,p)
B
0.54211

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.274
C2 0.000 0.000 -1.461

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7355
C21.7355

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