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

using model chemistry: CCSD/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/cc-pVQZ
 hartrees
Energy at 0K-686.812447
Energy at 298.15K 
HF Energy-686.513398
Nuclear repulsion energy61.419890
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/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 776 737 50.21      

Unscaled Zero Point Vibrational Energy (zpe) 387.8 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 368.6 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/cc-pVQZ
B
0.30334

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.029
S2 0.000 0.000 0.901

Atom - Atom Distances (Å)
  Si1 S2
Si11.9299
S21.9299

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