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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-4146.606864
Energy at 298.15K-4146.606604
HF Energy-4146.455228
Nuclear repulsion energy225.155220
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 QCISD(T)/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 278 267        

Unscaled Zero Point Vibrational Energy (zpe) 139.0 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 133.3 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 QCISD(T)/6-31G*
B
0.07875

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.203
Ge2 0.000 0.000 -1.203

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4066
Ge22.4066

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