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

using model chemistry: ROMP2/6-31+G**

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 ROMP2/6-31+G**
 hartrees
Energy at 0K-4146.604246
Energy at 298.15K-4146.603998
HF Energy-4146.483521
Nuclear repulsion energy225.820170
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 ROMP2/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 286 286        

Unscaled Zero Point Vibrational Energy (zpe) 143.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 143.1 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 ROMP2/6-31+G**
B
0.07921

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.200
Ge2 0.000 0.000 -1.200

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3995
Ge22.3995

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