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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2471.058326
Energy at 298.15K-2471.058255
HF Energy-2470.791520
Nuclear repulsion energy133.171290
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 CCSD(T)=FULL/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 574 557        

Unscaled Zero Point Vibrational Energy (zpe) 286.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 278.4 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 CCSD(T)=FULL/6-31G*
B
0.18249

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.678
S2 0.000 0.000 -1.356

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0344
S22.0344

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