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

using model chemistry: MP3=FULL/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
2 1 yes D*H 1Σg

State 1 (3Σg)

Jump to S2C1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-4146.688906
Energy at 298.15K-4146.688662
HF Energy-4146.486570
Nuclear repulsion energy226.317721
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 MP3=FULL/6-31+G**
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 289 270 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 144.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 134.8 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 MP3=FULL/6-31+G**
B
0.07956

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.197
Ge2 0.000 0.000 -1.197

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3943
Ge22.3943

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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-4146.663425
Energy at 298.15K-4146.663160
HF Energy-4146.445067
Nuclear repulsion energy222.213559
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 MP3=FULL/6-31+G**
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 272 254 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 136.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 126.7 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 MP3=FULL/6-31+G**
B
0.07670

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.218
Ge2 0.000 0.000 -1.218

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4364
Ge22.4364

picture of Germanium diatomic state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability