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

using model chemistry: CISD/3-21G

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 CISD/3-21G
 hartrees
Energy at 0K-852.928014
Energy at 298.15K-852.927639
HF Energy-852.829094
Nuclear repulsion energy64.280243
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 CISD/3-21G
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 491 462 22.88      

Unscaled Zero Point Vibrational Energy (zpe) 245.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 231.0 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 CISD/3-21G
B
0.20130

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.154
Cl2 0.000 0.000 1.086

Atom - Atom Distances (Å)
  S1 Cl2
S12.2392
Cl22.2392

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