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

using model chemistry: MP4=FULL/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Π
Energy calculated at MP4=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-331.430637
Energy at 298.15K 
HF Energy-331.119010
Nuclear repulsion energy39.236904
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 MP4=FULL/cc-pVTZ-PP
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 759 759        

Unscaled Zero Point Vibrational Energy (zpe) 379.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 379.7 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 MP4=FULL/cc-pVTZ-PP
B
0.51532

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ-PP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.281
C2 0.000 0.000 -1.499

Atom - Atom Distances (Å)
  Ge1 C2
Ge11.7801
C21.7801

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