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

using model chemistry: CID/3-21G

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 CID/3-21G
 hartrees
Energy at 0K-4130.735303
Energy at 298.15K-4130.735000
HF Energy-4130.650815
Nuclear repulsion energy217.165459
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 CID/3-21G
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 243 226 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 121.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 113.1 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 CID/3-21G
B
0.07325

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.248
Ge2 0.000 0.000 -1.248

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4952
Ge22.4952

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