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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
2 1 no D*H 1Σg

State 1 (3Σg)

Jump to S2C1
Energy calculated at G3
 hartrees
Energy at 0K-4152.856603
Energy at 298.15K-4152.852865
HF Energy-4150.120578
Nuclear repulsion energy229.992009
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 HF/6-31G*
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 329 310 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 164.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 155.0 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 MP2=FULL/6-31G*
B
0.08086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.187
Ge2 0.000 0.000 -1.187

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3750
Ge22.3750

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

State 2 (1Σg)

Jump to S1C1
Energy calculated at G3
 hartrees
Energy at 0K-4152.838687
Energy at 298.15K-4152.834935
Nuclear repulsion energy 
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 HF/6-31G*
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 315 297 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 157.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 148.4 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 MP2=FULL/6-31G*
B
0.08086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D∞h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability