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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2113.218127
Energy at 298.15K 
HF Energy-2113.042454
Nuclear repulsion energy55.752340
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/6-311G*
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 789 755 12.21      

Unscaled Zero Point Vibrational Energy (zpe) 394.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 377.7 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/6-311G*
B
0.49166

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

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 -1.535

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8224
C21.8224

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/6-311G*
 hartrees
Energy at 0K-2113.185828
Energy at 298.15K-2113.184612
HF Energy-2112.927084
Nuclear repulsion energy58.396831
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/6-311G*
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 890 852 3.87      

Unscaled Zero Point Vibrational Energy (zpe) 445.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 426.0 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 QCISD/6-311G*
B
0.53941

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.275
C2 0.000 0.000 -1.465

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7399
C21.7399

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