return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31G**

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 CCD/6-31G**
 hartrees
Energy at 0K-4146.598573
Energy at 298.15K-4146.598330
HF Energy-4146.455876
Nuclear repulsion energy226.956053
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 CCD/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 291 273 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 145.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 136.2 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 CCD/6-31G**
B
0.08001

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.194
Ge2 0.000 0.000 -1.194

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3876
Ge22.3876

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 CCD/6-31G**
 hartrees
Energy at 0K-4146.575179
Energy at 298.15K-4146.574911
HF Energy-4146.413614
Nuclear repulsion energy223.058196
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 CCD/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 271 254 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 135.3 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 126.8 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 CCD/6-31G**
B
0.07728

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.215
Ge2 0.000 0.000 -1.215

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4293
Ge22.4293

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