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

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-2113.332991
Energy at 298.15K 
HF Energy-2113.086567
Nuclear repulsion energy56.133196
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/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 708 671 1.66      

Unscaled Zero Point Vibrational Energy (zpe) 353.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 335.3 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/TZVP
B
0.49840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

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 -1.524

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8100
C21.8100

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/TZVP
 hartrees
Energy at 0K-2113.319688
Energy at 298.15K-2113.318460
HF Energy-2112.971261
Nuclear repulsion energy58.208886
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/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 840 796 14.48      

Unscaled Zero Point Vibrational Energy (zpe) 420.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 398.2 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 MP2/TZVP
B
0.53595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

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 -1.470

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7455
C21.7455

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