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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-2113.348346
Energy at 298.15K 
HF Energy-2113.087101
Nuclear repulsion energy55.784381
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/TZVP
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 700 664 5.82      

Unscaled Zero Point Vibrational Energy (zpe) 350.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 332.0 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/TZVP
B
0.49223

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

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 -1.534

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8213
C21.8213

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/TZVP
 hartrees
Energy at 0K-2113.314673
Energy at 298.15K-2113.313454
HF Energy-2112.971549
Nuclear repulsion energy58.514395
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/TZVP
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 874 829 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 437.0 cm-1
Scaled (by 0.948) 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 CCD/TZVP
B
0.54159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

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 -1.462

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7364
C21.7364

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