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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-686.788698
Energy at 298.15K-686.788180
HF Energy-686.506099
Nuclear repulsion energy60.960348
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/cc-pVTZ
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 753 719 39.36      

Unscaled Zero Point Vibrational Energy (zpe) 376.3 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 359.5 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/cc-pVTZ
B
0.29882

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.033
S2 0.000 0.000 0.904

Atom - Atom Distances (Å)
  Si1 S2
Si11.9373
S21.9373

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