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

using model chemistry: MP3=FULL/cc-pV(T+d)Z

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 MP3=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-857.613627
Energy at 298.15K-857.613317
HF Energy-857.041383
Nuclear repulsion energy72.583519
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 MP3=FULL/cc-pV(T+d)Z
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 581 581 27.75      

Unscaled Zero Point Vibrational Energy (zpe) 290.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 290.5 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 MP3=FULL/cc-pV(T+d)Z
B
0.25667

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.022
Cl2 0.000 0.000 0.961

Atom - Atom Distances (Å)
  S1 Cl2
S11.9830
Cl21.9830

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