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

using model chemistry: MP3=FULL/6-311G**

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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-2473.565295
Energy at 298.15K-2473.565249
HF Energy-2472.891811
Nuclear repulsion energy134.569317
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 MP3=FULL/6-311G**
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 608 608 44.38      

Unscaled Zero Point Vibrational Energy (zpe) 304.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 304.1 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 MP3=FULL/6-311G**
B
0.18633

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.671
S2 0.000 0.000 -1.342

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0134
S22.0134

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