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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2473.326557
Energy at 298.15K-2473.326498
HF Energy-2472.989308
Nuclear repulsion energy134.006456
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/aug-cc-pVTZ
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 585 557 26.36      

Unscaled Zero Point Vibrational Energy (zpe) 292.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 278.7 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/aug-cc-pVTZ
B
0.18477

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.674
S2 0.000 0.000 -1.348

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0218
S22.0218

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