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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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 CCSD=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2473.543037
Energy at 298.15K-2473.542991
HF Energy-2472.995678
Nuclear repulsion energy135.792377
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 CCSD=FULL/aug-cc-pVQZ
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 43.81      

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 CCSD=FULL/aug-cc-pVQZ
B
0.18973

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.665
S2 0.000 0.000 -1.330

Atom - Atom Distances (Å)
  Ge1 S2
Ge11.9952
S21.9952

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