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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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 CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2113.591415
Energy at 298.15K 
HF Energy-2113.132713
Nuclear repulsion energy57.278422
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 CCSD(T)=FULL/aug-cc-pVQZ
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 865 828        

Unscaled Zero Point Vibrational Energy (zpe) 432.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 414.2 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 CCSD(T)=FULL/aug-cc-pVQZ
B
0.51891

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.280
C2 0.000 0.000 -1.494

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7739
C21.7739

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 CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2113.570010
Energy at 298.15K-2113.568807
HF Energy-2113.021794
Nuclear repulsion energy59.717639
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 CCSD(T)=FULL/aug-cc-pVQZ
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 941 901        

Unscaled Zero Point Vibrational Energy (zpe) 470.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 450.5 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 CCSD(T)=FULL/aug-cc-pVQZ
B
0.56413

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.269
C2 0.000 0.000 -1.433

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7013
C21.7013

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