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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-2111.097920
Energy at 298.15K 
HF Energy-2110.842934
Nuclear repulsion energy58.672280
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 MP3=FULL/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 918 861 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 458.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 430.6 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 MP3=FULL/6-31G*
B
0.54451

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.273
C2 0.000 0.000 -1.458

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7317
C21.7317

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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-2111.097920
Energy at 298.15K-2111.096709
HF Energy-2110.842934
Nuclear repulsion energy58.672280
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 MP3=FULL/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 918 861 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 458.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 430.6 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 MP3=FULL/6-31G*
B
0.54451

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.272
C2 0.000 0.000 -1.451

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7228
C21.7228

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