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

using model chemistry: wB97X-D/daug-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 wB97X-D/daug-cc-pVTZ
 hartrees
Energy at 0K-687.708536
Energy at 298.15K 
HF Energy-687.708536
Nuclear repulsion energy61.437923
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 wB97X-D/daug-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 779 779 63.11 60.84 0.13 0.22

Unscaled Zero Point Vibrational Energy (zpe) 389.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 389.2 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 wB97X-D/daug-cc-pVTZ
B
0.30352

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

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 0.900

Atom - Atom Distances (Å)
  Si1 S2
Si11.9294
S21.9294

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