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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2473.157100
Energy at 298.15K-2473.157029
HF Energy-2472.906570
Nuclear repulsion energy132.389859
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 MP2=FULL/aug-cc-pVDZ
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 566 549 24.43      

Unscaled Zero Point Vibrational Energy (zpe) 283.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 274.4 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 MP2=FULL/aug-cc-pVDZ
B
0.18034

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.682
S2 0.000 0.000 -1.364

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0465
S22.0465

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