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

using model chemistry: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-2470.733463
Energy at 298.15K-2470.733349
HF Energy-2470.622029
Nuclear repulsion energy128.255086
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 MP2/6-31G
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 509 487 8.11      

Unscaled Zero Point Vibrational Energy (zpe) 254.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 243.3 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 MP2/6-31G
B
0.16925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.704
S2 0.000 0.000 -1.408

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.1125
S22.1125

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