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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-9.099148
Energy at 298.15K 
HF Energy-9.036713
Nuclear repulsion energy4.496559
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/CEP-121G
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 623 608 18.52      

Unscaled Zero Point Vibrational Energy (zpe) 311.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 303.9 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/CEP-121G
B
0.46054

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.297
C2 0.000 0.000 -1.586

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.8830
C21.8830

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/CEP-121G
 hartrees
Energy at 0K-9.087658
Energy at 298.15K-9.086404
HF Energy-8.915892
Nuclear repulsion energy4.720788
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/CEP-121G
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 759 741 8.63      

Unscaled Zero Point Vibrational Energy (zpe) 379.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 370.6 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 MP2/CEP-121G
B
0.50761

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.283
C2 0.000 0.000 -1.510

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7935
C21.7935

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