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All results from a given calculation for SiS (silicon monosulfide)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-686.656401
Energy at 298.15K-686.655886
HF Energy-686.441160
Nuclear repulsion energy61.133685
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/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 771 728 37.01      

Unscaled Zero Point Vibrational Energy (zpe) 385.6 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 364.1 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/6-31G*
B
0.30052

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.031
S2 0.000 0.000 0.902

Atom - Atom Distances (Å)
  Si1 S2
Si11.9338
S21.9338

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability