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

using model chemistry: QCISD/6-31+G**

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 QCISD/6-31+G**
 hartrees
Energy at 0K-2471.029038
Energy at 298.15K-2471.028971
HF Energy-2470.812079
Nuclear repulsion energy133.655351
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 QCISD/6-31+G**
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 577 545 29.41      

Unscaled Zero Point Vibrational Energy (zpe) 288.4 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 272.7 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 QCISD/6-31+G**
B
0.18380

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.676
S2 0.000 0.000 -1.351

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0271
S22.0271

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