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All results from a given calculation for SCl (sulfur monochloride)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-857.210085
Energy at 298.15K-857.209760
HF Energy-856.956762
Nuclear repulsion energy71.561599
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 CCD/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 562 527 30.23      

Unscaled Zero Point Vibrational Energy (zpe) 280.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 263.3 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 CCD/6-31G**
B
0.24949

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.036
Cl2 0.000 0.000 0.975

Atom - Atom Distances (Å)
  S1 Cl2
S12.0114
Cl22.0114

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