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All results from a given calculation for Ge2 (Germanium diatomic)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-4146.604497
Energy at 298.15K-4146.604235
HF Energy-4146.455199
Nuclear repulsion energy225.083063
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 276 264        

Unscaled Zero Point Vibrational Energy (zpe) 138.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 131.9 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 MP4/6-31G*
B
0.07870

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.204
Ge2 0.000 0.000 -1.204

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4074
Ge22.4074

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