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

using model chemistry: CCD/3-21G*

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 CCD/3-21G*
 hartrees
Energy at 0K-2461.456237
Energy at 298.15K-2461.456186
HF Energy-2461.227295
Nuclear repulsion energy134.186540
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/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 605 579 32.62      

Unscaled Zero Point Vibrational Energy (zpe) 302.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 289.3 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 CCD/3-21G*
B
0.18527

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.673
S2 0.000 0.000 -1.346

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0191
S22.0191

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