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

using model chemistry: CCSD/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-686.721970
Energy at 298.15K 
HF Energy-686.484222
Nuclear repulsion energy60.322618
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/daug-cc-pVDZ
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 743 743 46.86      

Unscaled Zero Point Vibrational Energy (zpe) 371.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 371.5 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 CCSD/daug-cc-pVDZ
B
0.29260

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.048
S2 0.000 0.000 0.917

Atom - Atom Distances (Å)
  Si1 S2
Si11.9650
S21.9650

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