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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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 QCISD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2473.574131
Energy at 298.15K-2473.574065
HF Energy-2472.995556
Nuclear repulsion energy134.692354
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 QCISD(T)=FULL/aug-cc-pVQZ
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 576 576        

Unscaled Zero Point Vibrational Energy (zpe) 288.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 288.1 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 QCISD(T)=FULL/aug-cc-pVQZ
B
0.18668

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

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 -1.341

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0115
S22.0115

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