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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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 CCSD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-857.405562
Energy at 298.15K-857.405243
HF Energy-857.025440
Nuclear repulsion energy72.271731
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(T)/6-311+G(3df,2p)
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 569 561        

Unscaled Zero Point Vibrational Energy (zpe) 284.4 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 280.6 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(T)/6-311+G(3df,2p)
B
0.25444

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.026
Cl2 0.000 0.000 0.966

Atom - Atom Distances (Å)
  S1 Cl2
S11.9917
Cl21.9917

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