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

using model chemistry: MP2=FULL/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/cc-pVDZ
 hartrees
Energy at 0K-2473.136311
Energy at 298.15K-2473.136247
HF Energy-2472.902192
Nuclear repulsion energy132.972847
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/cc-pVDZ
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 580 551 15.68      

Unscaled Zero Point Vibrational Energy (zpe) 289.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 275.5 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 MP2=FULL/cc-pVDZ
B
0.18193

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.679
S2 0.000 0.000 -1.358

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0375
S22.0375

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