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All results from a given calculation for GeS (Germanium monosulfide)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-2470.985196
Energy at 298.15K-2470.985154
HF Energy-2470.792257
Nuclear repulsion energy134.746215
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/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 Σ 623 575 43.89      

Unscaled Zero Point Vibrational Energy (zpe) 311.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 287.5 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/6-31G*
B
0.18682

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.670
S2 0.000 0.000 -1.340

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0107
S22.0107

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